mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-08 07:52:11 +01:00
1693 lines
87 KiB
Plaintext
Executable File
1693 lines
87 KiB
Plaintext
Executable File
He:cc-pVDZ
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Dunning's correlation consistent basis set
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2
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0 1
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2 1
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4 1
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38.360000000000 5.770000000000 1.240000000000 0.297600000000
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0.023809000000 0.000000000000
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0.154891000000 0.000000000000
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0.469987000000 0.000000000000
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0.513027000000 1.000000000000
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1.275000000000
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1.000000000000
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He:cc-pVTZ
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Dunning's correlation consistent basis set
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3
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0 1 2
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3 2 1
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6 2 1
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234.000000000000 35.160000000000 7.989000000000 2.212000000000 0.666900000000 0.208900000000
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0.002587000000 0.000000000000 0.000000000000
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0.019533000000 0.000000000000 0.000000000000
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0.090998000000 0.000000000000 0.000000000000
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0.272050000000 0.000000000000 0.000000000000
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0.478065000000 1.000000000000 0.000000000000
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0.307737000000 0.000000000000 1.000000000000
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3.044000000000 0.758000000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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1.965000000000
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1.000000000000
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He:cc-pVQZ
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Dunning's correlation consistent basis set
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4
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0 1 2 3
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4 3 2 1
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7 3 2 1
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528.500000000000 79.310000000000 18.050000000000 5.085000000000 1.609000000000 0.536300000000 0.183300000000
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0.000940000000 0.000000000000 0.000000000000 0.000000000000
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0.007214000000 0.000000000000 0.000000000000 0.000000000000
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0.035975000000 0.000000000000 0.000000000000 0.000000000000
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0.127782000000 0.000000000000 0.000000000000 0.000000000000
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0.308470000000 1.000000000000 0.000000000000 0.000000000000
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0.453052000000 0.000000000000 1.000000000000 0.000000000000
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0.238884000000 0.000000000000 0.000000000000 1.000000000000
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5.994000000000 1.745000000000 0.560000000000
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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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4.299000000000 1.223000000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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2.680000000000
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1.000000000000
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He:cc-pV5Z
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Dunning's correlation consistent basis set
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5
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0 1 2 3 4
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5 4 3 2 1
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8 4 3 2 1
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1145.000000000000 171.700000000000 39.070000000000 11.040000000000 3.566000000000 1.240000000000 0.447300000000 0.164000000000
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0.000359000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.002771000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.014251000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.055566000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.162091000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.332197000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.419615000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.186128000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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10.153000000000 3.627000000000 1.296000000000 0.463000000000
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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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7.666000000000 2.647000000000 0.914000000000
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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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5.411000000000 1.707000000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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3.430000000000
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1.000000000000
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He:cc-pV6Z
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Dunning's correlation consistent basis set
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6
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0 1 2 3 4 5
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6 5 4 3 2 1
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10 5 4 3 2 1
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4785.000000000000 717.000000000000 163.200000000000 46.260000000000 15.100000000000 5.437000000000 2.088000000000 0.829700000000 0.336600000000 0.136900000000
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0.000000600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000004700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000024400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000101200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000348600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000984100000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.002163100000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.003490500000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.003466000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.001151900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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0.387000000000 0.984000000000 2.498000000000 6.342000000000 16.104000000000
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1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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0.747000000000 1.910000000000 4.886000000000 12.498000000000
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1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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1.292000000000 3.462000000000 9.276000000000
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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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2.236000000000 6.586000000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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4.159000000000
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1.000000000000
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He:aug-cc-pVDZ
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Dunning's correlation consistent basis set
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2
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0 1
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3 2
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5 2
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38.360000000000 5.770000000000 1.240000000000 0.297600000000 0.072550000000
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0.023809000000 0.000000000000 0.000000000000
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0.154891000000 0.000000000000 0.000000000000
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0.469987000000 0.000000000000 0.000000000000
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0.513027000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000
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1.275000000000 0.247300000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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He:aug-cc-pVTZ
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Dunning's correlation consistent basis set
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3
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0 1 2
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4 3 2
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7 3 2
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234.000000000000 35.160000000000 7.989000000000 2.212000000000 0.666900000000 0.208900000000 0.051380000000
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0.002587000000 0.000000000000 0.000000000000 0.000000000000
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0.019533000000 0.000000000000 0.000000000000 0.000000000000
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0.090998000000 0.000000000000 0.000000000000 0.000000000000
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0.272050000000 0.000000000000 0.000000000000 0.000000000000
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0.478065000000 1.000000000000 0.000000000000 0.000000000000
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0.307737000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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3.044000000000 0.758000000000 0.199300000000
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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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1.965000000000 0.459200000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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He:aug-cc-pVQZ
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Dunning's correlation consistent basis set
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4
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0 1 2 3
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5 4 3 2
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8 4 3 2
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528.500000000000 79.310000000000 18.050000000000 5.085000000000 1.609000000000 0.536300000000 0.183300000000 0.048190000000
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0.000940000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.007214000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.035975000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.127782000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.308470000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.453052000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.238884000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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5.994000000000 1.745000000000 0.560000000000 0.162600000000
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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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4.299000000000 1.223000000000 0.351000000000
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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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2.680000000000 0.690600000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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He:aug-cc-pV5Z
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Dunning's correlation consistent basis set
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5
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0 1 2 3 4
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6 5 4 3 2
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9 5 4 3 2
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1145.000000000000 171.700000000000 39.070000000000 11.040000000000 3.566000000000 1.240000000000 0.447300000000 0.164000000000 0.046640000000
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0.000359000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.002771000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.014251000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.055566000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.162091000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.332197000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.419615000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.186128000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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10.153000000000 3.627000000000 1.296000000000 0.463000000000 0.140000000000
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1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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7.666000000000 2.647000000000 0.914000000000 0.289200000000
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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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5.411000000000 1.707000000000 0.534500000000
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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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3.430000000000 0.789900000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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He:aug-cc-pV6Z
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Dunning's correlation consistent basis set
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6
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0 1 2 3 4 5
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7 6 5 4 3 2
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11 6 5 4 3 2
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4785.000000000000 717.000000000000 163.200000000000 46.260000000000 15.100000000000 5.437000000000 2.088000000000 0.829700000000 0.336600000000 0.136900000000 0.044730000000
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0.000000600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000004700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000024400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000101200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000348600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000984100000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.002163100000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.003490500000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.003466000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.001151900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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0.387000000000 0.984000000000 2.498000000000 6.342000000000 16.104000000000 0.128000000000
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1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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0.747000000000 1.910000000000 4.886000000000 12.498000000000 0.241000000000
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1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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1.292000000000 3.462000000000 9.276000000000 0.407000000000
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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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|
2.236000000000 6.586000000000 0.686000000000
|
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|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
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4.159000000000 1.016000000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
|
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He:cc-pVDZ-F12
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Peterson's F12 basis set
|
|
|
|
2
|
|
0 1
|
|
4 2
|
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7 2
|
|
|
|
234.000000000000 35.160000000000 7.989000000000 2.212000000000 0.666900000000 0.208900000000 0.051380000000
|
|
|
|
0.002587000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019533000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.090998000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.272050000000 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
|
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0.978100000000 0.359000000000
|
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|
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1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
He:cc-pVTZ-F12
|
|
Peterson's F12 basis set
|
|
|
|
3
|
|
0 1 2
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|
5 3 1
|
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8 3 1
|
|
|
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528.500000000000 79.310000000000 18.050000000000 5.085000000000 1.609000000000 0.536300000000 0.183300000000 0.048190000000
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|
|
|
0.000940000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007214000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.035975000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.127782000000 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
|
|
|
|
3.702600000000 1.228400000000 0.407500000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
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|
|
0.652500000000
|
|
|
|
1.000000000000
|
|
|
|
He:cc-pVQZ-F12
|
|
Peterson's F12 basis set
|
|
|
|
4
|
|
0 1 2 3
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|
6 4 2 1
|
|
9 4 2 1
|
|
|
|
1145.000000000000 171.700000000000 39.070000000000 11.040000000000 3.566000000000 1.240000000000 0.447300000000 0.164000000000 0.046640000000
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|
|
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0.000359000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002771000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014251000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.055566000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.667800000000 2.765100000000 0.997100000000 0.359600000000
|
|
|
|
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
|
|
|
|
0.923900000000 0.442000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.744500000000
|
|
|
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1.000000000000
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|
|
|
He:STO-3G
|
|
Pople's Gaussian basis set
|
|
|
|
1
|
|
0
|
|
1
|
|
3
|
|
|
|
6.362421400000 1.158923000000 0.313649800000
|
|
|
|
0.154329000000
|
|
0.535328100000
|
|
0.444634500000
|
|
|
|
He:3-21G
|
|
Pople's Gaussian basis set
|
|
|
|
1
|
|
0
|
|
2
|
|
3
|
|
|
|
13.626700000000 1.999350000000 0.382993000000
|
|
|
|
0.175230000000 0.000000000000
|
|
0.893483000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
He:6-31G
|
|
Pople's Gaussian basis set
|
|
|
|
1
|
|
0
|
|
2
|
|
4
|
|
|
|
38.421634000000 5.778030000000 1.241774000000 0.297964000000
|
|
|
|
0.023766000000 0.000000000000
|
|
0.154679000000 0.000000000000
|
|
0.469630000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
He:6-311G
|
|
Pople's Gaussian basis set
|
|
|
|
1
|
|
0
|
|
3
|
|
5
|
|
|
|
98.124300000000 14.768900000000 3.318830000000 0.874047000000 0.244564000000
|
|
|
|
0.028745200000 0.000000000000 0.000000000000
|
|
0.208061000000 0.000000000000 0.000000000000
|
|
0.837635000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
He:6-31G**
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
2 1
|
|
4 1
|
|
|
|
38.421634000000 5.778030000000 1.241774000000 0.297964000000
|
|
|
|
0.023766000000 0.000000000000
|
|
0.154679000000 0.000000000000
|
|
0.469630000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.100000000000
|
|
|
|
1.000000000000
|
|
|
|
He:6-311G**
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
3 1
|
|
5 1
|
|
|
|
98.124300000000 14.768900000000 3.318830000000 0.874047000000 0.244564000000
|
|
|
|
0.028745200000 0.000000000000 0.000000000000
|
|
0.208061000000 0.000000000000 0.000000000000
|
|
0.837635000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.750000000000
|
|
|
|
1.000000000000
|
|
|
|
He:def2-SV(P)
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
2 1
|
|
4 1
|
|
|
|
38.354936737000 5.768908147900 1.239940703500 0.297578159530
|
|
|
|
0.023814288905 0.000000000000
|
|
0.154909067770 0.000000000000
|
|
0.469980966330 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.000000000000
|
|
|
|
1.000000000000
|
|
|
|
He:def2-SVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
2 1
|
|
4 1
|
|
|
|
38.354936737000 5.768908147900 1.239940703500 0.297578159530
|
|
|
|
0.023814288905 0.000000000000
|
|
0.154909067770 0.000000000000
|
|
0.469980966330 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.000000000000
|
|
|
|
1.000000000000
|
|
|
|
He:def2-TZVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
3 1
|
|
5 1
|
|
|
|
98.078321616000 14.764404247000 3.318583147300 0.874138695510 0.244598972080
|
|
|
|
0.007580306497 0.000000000000 0.000000000000
|
|
0.054848620937 0.000000000000 0.000000000000
|
|
0.220743821860 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.000000000000
|
|
|
|
1.000000000000
|
|
|
|
He:def2-TZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
3 2 1
|
|
5 2 1
|
|
|
|
98.078321616000 14.764404247000 3.318583147300 0.874138695510 0.244598972080
|
|
|
|
0.007580306497 0.000000000000 0.000000000000
|
|
0.054848620937 0.000000000000 0.000000000000
|
|
0.220743821860 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.044000000000 0.758000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.965000000000
|
|
|
|
1.000000000000
|
|
|
|
He:def2-QZVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
4 3 2 1
|
|
8 3 2 1
|
|
|
|
1144.647080900000 171.645966670000 39.066056254000 11.051401989000 3.572557447300 1.242941596200 0.448076687300 0.164115791280
|
|
|
|
0.000358615786 0.000000000000 0.000000000000 0.000000000000
|
|
0.002772543447 0.000000000000 0.000000000000 0.000000000000
|
|
0.014241892216 0.000000000000 0.000000000000 0.000000000000
|
|
0.055457352277 0.000000000000 0.000000000000 0.000000000000
|
|
0.161705118100 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.331778838330 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.420140330680 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.186522730140
|
|
|
|
5.994000000000 1.745000000000 0.560000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.299000000000 1.223000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
2.680000000000
|
|
|
|
1.000000000000
|
|
|
|
He:def2-QZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
4 3 2 1
|
|
8 3 2 1
|
|
|
|
1144.647080900000 171.645966670000 39.066056254000 11.051401989000 3.572557447300 1.242941596200 0.448076687300 0.164115791280
|
|
|
|
0.000358615786 0.000000000000 0.000000000000 0.000000000000
|
|
0.002772543447 0.000000000000 0.000000000000 0.000000000000
|
|
0.014241892216 0.000000000000 0.000000000000 0.000000000000
|
|
0.055457352277 0.000000000000 0.000000000000 0.000000000000
|
|
0.161705118100 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.331778838330 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.420140330680 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.186522730140
|
|
|
|
5.994000000000 1.745000000000 0.560000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.299000000000 1.223000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
2.680000000000
|
|
|
|
1.000000000000
|
|
|
|
He:def2-SVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
2 2
|
|
4 2
|
|
|
|
38.354936737000 5.768908147900 1.239940703500 0.297578159530
|
|
|
|
0.023814288905 0.000000000000
|
|
0.154909067770 0.000000000000
|
|
0.469980966330 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.000000000000 0.220391194410
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
He:def2-TZVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
3 2
|
|
5 2
|
|
|
|
98.078321616000 14.764404247000 3.318583147300 0.874138695510 0.244598972080
|
|
|
|
0.007580306497 0.000000000000 0.000000000000
|
|
0.054848620937 0.000000000000 0.000000000000
|
|
0.220743821860 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.000000000000 0.194041049170
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
He:def2-TZVPPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
3 3 1
|
|
5 3 1
|
|
|
|
98.078321616000 14.764404247000 3.318583147300 0.874138695510 0.244598972080
|
|
|
|
0.007580306497 0.000000000000 0.000000000000
|
|
0.054848620937 0.000000000000 0.000000000000
|
|
0.220743821860 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.044000000000 0.758000000000 0.194041049170
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.965000000000
|
|
|
|
1.000000000000
|
|
|
|
He:def2-QZVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
4 4 2 1
|
|
8 4 2 1
|
|
|
|
1144.647080900000 171.645966670000 39.066056254000 11.051401989000 3.572557447300 1.242941596200 0.448076687300 0.164115791280
|
|
|
|
0.000358615786 0.000000000000 0.000000000000 0.000000000000
|
|
0.002772543447 0.000000000000 0.000000000000 0.000000000000
|
|
0.014241892216 0.000000000000 0.000000000000 0.000000000000
|
|
0.055457352277 0.000000000000 0.000000000000 0.000000000000
|
|
0.161705118100 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.331778838330 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.420140330680 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.186522730140
|
|
|
|
5.994000000000 1.745000000000 0.560000000000 0.162989231220
|
|
|
|
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
|
|
|
|
4.299000000000 1.223000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
2.680000000000
|
|
|
|
1.000000000000
|
|
|
|
He:def2-QZVPPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
4 4 2 1
|
|
8 4 2 1
|
|
|
|
1144.647080900000 171.645966670000 39.066056254000 11.051401989000 3.572557447300 1.242941596200 0.448076687300 0.164115791280
|
|
|
|
0.000358615786 0.000000000000 0.000000000000 0.000000000000
|
|
0.002772543447 0.000000000000 0.000000000000 0.000000000000
|
|
0.014241892216 0.000000000000 0.000000000000 0.000000000000
|
|
0.055457352277 0.000000000000 0.000000000000 0.000000000000
|
|
0.161705118100 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.331778838330 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.420140330680 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.186522730140
|
|
|
|
5.994000000000 1.745000000000 0.560000000000 0.162989231220
|
|
|
|
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
|
|
|
|
4.299000000000 1.223000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
2.680000000000
|
|
|
|
1.000000000000
|
|
|
|
He:cc-pVDZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
2
|
|
0 1
|
|
3 2
|
|
3 2
|
|
|
|
16.985710431000 3.589582213100 0.567320362820
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.163249604300 1.863123269400
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
He:cc-pVTZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 2
|
|
5 4 2
|
|
|
|
23.476785180000 5.058369704800 1.185425865600 0.641425386070 0.239807490630
|
|
|
|
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
|
|
|
|
7.369432355100 3.513828420600 1.322397538500 0.502497921180
|
|
|
|
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
|
|
|
|
4.857289224200 2.475791471500
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
He:cc-pVQZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 4 3 2
|
|
5 4 3 2
|
|
|
|
29.251976741000 6.347995917500 3.014116601300 0.833960872960 0.479647306150
|
|
|
|
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
|
|
|
|
8.690513563100 2.579676754800 1.194330370400 0.712788679400
|
|
|
|
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
|
|
|
|
7.294483461700 4.363220827500 1.734590040400
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.350706912700 2.708297961800
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
He:cc-pV5Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
6 5 4 3 2 1
|
|
6 5 4 3 2 1
|
|
|
|
69.957700000000 15.569200000000 5.026940000000 1.997460000000 0.847999000000 0.373257000000
|
|
|
|
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
|
|
|
|
14.241400000000 4.785100000000 3.288140000000 1.899330000000 0.772218000000
|
|
|
|
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
|
|
|
|
11.057200000000 5.762230000000 3.520060000000 1.340090000000
|
|
|
|
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
|
|
|
|
8.291460000000 5.450110000000 2.267140000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.220310000000 4.159820000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
5.848000000000
|
|
|
|
1.000000000000
|
|
|
|
He:cc-pV6Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
7 6 5 4 3 2 1
|
|
7 6 5 4 3 2 1
|
|
|
|
97.850500000000 21.910000000000 7.207000000000 3.076990000000 1.369450000000 0.663007000000 0.313486000000
|
|
|
|
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
|
|
|
|
21.214700000000 7.500960000000 3.876440000000 2.204700000000 1.441910000000 0.653623000000
|
|
|
|
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
|
|
|
|
16.278700000000 8.983140000000 5.634840000000 2.610480000000 1.112120000000
|
|
|
|
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
|
|
|
|
12.551800000000 7.588610000000 4.363720000000 1.758400000000
|
|
|
|
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
|
|
|
|
9.231900000000 6.472760000000 2.826670000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.133070000000 4.705440000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
5.793470000000
|
|
|
|
1.000000000000
|
|
|
|
He:aug-cc-pVDZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
2
|
|
0 1
|
|
4 3
|
|
4 3
|
|
|
|
16.985710431000 3.589582213100 0.567320362820 0.339831947400
|
|
|
|
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
|
|
|
|
5.163249604300 1.863123269400 0.544289146690
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
He:aug-cc-pVTZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
3
|
|
0 1 2
|
|
6 5 3
|
|
6 5 3
|
|
|
|
23.476785180000 5.058369704800 1.185425865600 0.641425386070 0.239807490630 0.087263816300
|
|
|
|
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
|
|
|
|
7.369432355100 3.513828420600 1.322397538500 0.502497921180 0.240006639320
|
|
|
|
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
|
|
|
|
4.857289224200 2.475791471500 0.803406657130
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
He:aug-cc-pVQZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 5 4 3
|
|
6 5 4 3
|
|
|
|
29.251976741000 6.347995917500 3.014116601300 0.833960872960 0.479647306150 0.197248567210
|
|
|
|
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
|
|
|
|
8.690513563100 2.579676754800 1.194330370400 0.712788679400 0.343793807950
|
|
|
|
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
|
|
|
|
7.294483461700 4.363220827500 1.734590040400 0.642233092120
|
|
|
|
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
|
|
|
|
4.350706912700 2.708297961800 1.050474724500
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
He:aug-cc-pV5Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
7 6 5 4 3 2
|
|
7 6 5 4 3 2
|
|
|
|
69.957700000000 15.569200000000 5.026940000000 1.997460000000 0.847999000000 0.373257000000 0.180966000000
|
|
|
|
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
|
|
|
|
14.241400000000 4.785100000000 3.288140000000 1.899330000000 0.772218000000 0.337228000000
|
|
|
|
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
|
|
|
|
11.057200000000 5.762230000000 3.520060000000 1.340090000000 0.547327000000
|
|
|
|
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
|
|
|
|
8.291460000000 5.450110000000 2.267140000000 0.860101000000
|
|
|
|
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
|
|
|
|
8.220310000000 4.159820000000 1.189460000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.848000000000 2.224400000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
He:aug-cc-pV6Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
8 7 6 5 4 3 2
|
|
8 7 6 5 4 3 2
|
|
|
|
97.850500000000 21.910000000000 7.207000000000 3.076990000000 1.369450000000 0.663007000000 0.313486000000 0.148224000000
|
|
|
|
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
|
|
|
|
21.214700000000 7.500960000000 3.876440000000 2.204700000000 1.441910000000 0.653623000000 0.296290000000
|
|
|
|
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
|
|
|
|
16.278700000000 8.983140000000 5.634840000000 2.610480000000 1.112120000000 0.474892000000
|
|
|
|
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
|
|
|
|
12.551800000000 7.588610000000 4.363720000000 1.758400000000 0.691196000000
|
|
|
|
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
|
|
|
|
9.231900000000 6.472760000000 2.826670000000 1.033920000000
|
|
|
|
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
|
|
|
|
7.133070000000 4.705440000000 1.430000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.793470000000 2.593990000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
He:def2-SV(P)-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
2
|
|
0 1
|
|
3 2
|
|
4 3
|
|
|
|
24.718897170000 5.359524220000 1.560237340000 0.553436680000
|
|
|
|
0.262329500000 0.000000000000 0.000000000000
|
|
0.743732210000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.948532750000 3.478870850000 1.239984850000
|
|
|
|
-0.264395040000 0.000000000000
|
|
1.625946340000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
He:def2-SVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
2
|
|
0 1
|
|
3 2
|
|
4 3
|
|
|
|
24.718897170000 5.359524220000 1.560237340000 0.553436680000
|
|
|
|
0.262329500000 0.000000000000 0.000000000000
|
|
0.743732210000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.948532750000 3.478870850000 1.239984850000
|
|
|
|
-0.264395040000 0.000000000000
|
|
1.625946340000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
He:def2-TZVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
2
|
|
0 1
|
|
4 3
|
|
4 3
|
|
|
|
24.718897170000 5.359524220000 1.560237340000 0.553436680000
|
|
|
|
0.262329500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.743732210000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.948532750000 3.478870850000 1.239984850000
|
|
|
|
-0.264395040000 0.000000000000 0.000000000000
|
|
0.000000000000 1.625946340000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
He:def2-TZVPP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 2
|
|
4 3 2
|
|
|
|
24.718897170000 5.359524220000 1.560237340000 0.553436680000
|
|
|
|
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
|
|
|
|
6.948532750000 3.478870850000 1.239984850000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.233446600000 2.342809510000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
He:def2-QZVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 4 3 2
|
|
6 4 3 2
|
|
|
|
73.130600000000 16.216100000000 5.358900000000 2.103510000000 0.800137000000 0.406207000000
|
|
|
|
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
|
|
|
|
8.690513563100 2.579676754800 1.194330370400 0.712788679400
|
|
|
|
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
|
|
|
|
7.294483461700 4.363220827500 1.734590040400
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.350706912700 2.708297961800
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
He:def2-QZVPP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 4 3 2
|
|
6 4 3 2
|
|
|
|
73.130600000000 16.216100000000 5.358900000000 2.103510000000 0.800137000000 0.406207000000
|
|
|
|
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
|
|
|
|
8.690513563100 2.579676754800 1.194330370400 0.712788679400
|
|
|
|
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
|
|
|
|
7.294483461700 4.363220827500 1.734590040400
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.350706912700 2.708297961800
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
He:def2-SVPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 1
|
|
5 4 1
|
|
|
|
24.718897170000 5.359524220000 1.560237340000 0.553436680000 0.458739000000
|
|
|
|
0.262329500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.743732210000 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
|
|
|
|
6.948532750000 3.478870850000 1.239984850000 0.561558000000
|
|
|
|
-0.264395040000 0.000000000000 0.000000000000
|
|
1.625946340000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.962640000000
|
|
|
|
1.000000000000
|
|
|
|
He:def2-TZVPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 1
|
|
5 4 1
|
|
|
|
24.718897170000 5.359524220000 1.560237340000 0.553436680000 0.331944000000
|
|
|
|
0.262329500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.743732210000 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
|
|
|
|
6.948532750000 3.478870850000 1.239984850000 0.464581000000
|
|
|
|
-0.264395040000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.625946340000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.250540000000
|
|
|
|
1.000000000000
|
|
|
|
He:def2-TZVPPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 3
|
|
5 4 3
|
|
|
|
24.718897170000 5.359524220000 1.560237340000 0.553436680000 0.331944000000
|
|
|
|
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
|
|
|
|
6.948532750000 3.478870850000 1.239984850000 0.464581000000
|
|
|
|
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
|
|
|
|
4.233446600000 2.342809510000 0.250540000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
He:def2-QZVPPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
7 5 4 2
|
|
7 5 4 2
|
|
|
|
73.130600000000 16.216100000000 5.358900000000 2.103510000000 0.800137000000 0.406207000000 0.241098000000
|
|
|
|
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
|
|
|
|
8.690513563100 2.579676754800 1.194330370400 0.712788679400 0.303282000000
|
|
|
|
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
|
|
|
|
7.294483461700 4.363220827500 1.734590040400 0.363745000000
|
|
|
|
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
|
|
|
|
4.350706912700 2.708297961800
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
He:def2-QZVPP-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 2
|
|
4 3 2
|
|
|
|
66.205029000000 13.171713600000 3.162236100000 0.815362200000
|
|
|
|
0.053033986000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.394652202200 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.917298771200 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.612881982000 3.204293970000 1.164310200000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.673979900000 0.987794700000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
He:def2-QZVPP-RI-J
|
|
Weigend's Coulomb fitting basis set
|
|
|
|
3
|
|
0 1 2
|
|
3 1 1
|
|
5 2 1
|
|
|
|
50.672058000000 12.618226000000 3.899517100000 1.408846500000 0.539397000000
|
|
|
|
0.065100700000 0.000000000000 0.000000000000
|
|
0.210309300000 0.000000000000 0.000000000000
|
|
0.379143600000 0.000000000000 0.000000000000
|
|
0.000000000000 0.293804100000 0.000000000000
|
|
0.000000000000 0.000000000000 0.066160600000
|
|
|
|
4.000000000000 1.000000000000
|
|
|
|
1.000000000000
|
|
1.000000000000
|
|
|
|
4.000000000000
|
|
|
|
1.000000000000
|
|
|
|
He:aug-cc-pVDZ-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
3
|
|
0 1 2
|
|
3 3 2
|
|
3 3 2
|
|
|
|
2.090370000000 1.397282000000 0.198734000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.316861000000 4.068678000000 0.399519000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.149742000000 0.837799000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
He:aug-cc-pVTZ-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
3 3 2 1
|
|
3 3 2 1
|
|
|
|
4.776651000000 1.027396000000 0.312406000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.701178000000 2.031392000000 0.119065000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.541227000000 1.047808000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
2.427512000000
|
|
|
|
1.000000000000
|
|
|
|
He:aug-cc-pVQZ-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
4 4 3 2 2
|
|
4 4 3 2 2
|
|
|
|
12.940809000000 3.895435000000 0.794701000000 0.272646000000
|
|
|
|
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
|
|
|
|
17.381938000000 11.599263000000 2.604255000000 0.846958000000
|
|
|
|
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
|
|
|
|
9.396833000000 2.383851000000 0.713754000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.232556000000 1.596264000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
5.114223000000 1.687875000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
He:aug-cc-pV5Z-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
4 4 3 3 2 1
|
|
4 4 3 3 2 1
|
|
|
|
18.083341000000 5.372014000000 1.890797000000 0.680177000000
|
|
|
|
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
|
|
|
|
36.638997000000 5.595462000000 2.353056000000 0.723460000000
|
|
|
|
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
|
|
|
|
20.335701000000 4.912020000000 1.595158000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
10.133194000000 3.317560000000 1.028091000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.782820000000 1.895339000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
3.918422000000
|
|
|
|
1.000000000000
|
|
|