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|
$ Basis=aug-cc-pV(D+d)Z
$
$ Supported Elements
$ Al Si P S Cl Ar
$
$ REFERENCES
$ Elements References
$ -------- ----------
$ Al - Ar: T. H. Dunning, Jr., K.A. Peterson and A.K. Wilson,
$ J. Chem. Phys., 114, 2944 (2001).
$
$ Polarization and/or diffuse functions
$ Elements References
$ -------- ---------
$ Al- Ar: T.H. Dunning, Jr., K.A. Peterson and A.K. Wilson,
$ J. Chem. Phys., 114, 9244 (2001)
$
************************************************************************
a 13
$ ALUMINUM (12s,8p,2d) -> [4s,3p,2d]
$ ALUMINUM Diffuse (1s,1p,1d)
$ S-TYPE FUNCTIONS
13 5 0
64150.00000 0.00029025 -0.00007580 0.00001751 0.00000000 0.00000000
9617.00000000 0.00225064 -0.00058179 0.00013421 0.00000000 0.00000000
2189.00000000 0.01164590 -0.00308113 0.00071244 0.00000000 0.00000000
620.50000000 0.04673770 -0.01231120 0.00284330 0.00000000 0.00000000
202.70000000 0.14629900 -0.04197810 0.00976842 0.00000000 0.00000000
73.15000000 0.33028300 -0.10337100 0.02418500 0.00000000 0.00000000
28.55000000 0.41586100 -0.19630800 0.04749930 0.00000000 0.00000000
11.77000000 0.18925300 -0.08300020 0.02036210 0.00000000 0.00000000
3.30000000 0.01158890 0.54104000 -0.15878800 0.00000000 0.00000000
1.17300000 -0.00128385 0.57879600 -0.31169400 0.00000000 0.00000000
0.17520000 0.00042588 0.02881470 0.62014700 0.00000000 0.00000000
0.06473000 -0.00019928 -0.00953795 0.52094300 1.00000000 0.00000000
0.02310000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
9 4 0
258.80000000 0.00406847 -0.00074805 0.00000000 0.00000000
60.89000000 0.03068150 -0.00545796 0.00000000 0.00000000
19.14000000 0.12914900 -0.02453710 0.00000000 0.00000000
6.88100000 0.32083100 -0.05821380 0.00000000 0.00000000
2.57400000 0.45381500 -0.09837560 0.00000000 0.00000000
0.95720000 0.27506600 -0.02600640 0.00000000 0.00000000
0.20990000 0.01908070 0.46402000 0.00000000 0.00000000
0.05986000 -0.00312848 0.64887000 1.00000000 0.00000000
0.01530000 0.00000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
3 3 0
1.19500000 1.00000000 0.00000000 0.00000000
0.19000000 0.00000000 1.00000000 0.00000000
0.55200000 0.00000000 0.00000000 1.00000000
a 14
$ SILICON (12s,8p,2d) -> [4s,3p,2d]
$ SILICON Diffuse (1s,1p,1d)
$ S-TYPE FUNCTIONS
13 5 0
78860.00000 0.00027044 -0.00007232 0.00001851 0.00000000 0.00000000
11820.00000 0.00209717 -0.00055512 0.00014224 0.00000000 0.00000000
2692.00000000 0.01085060 -0.00293805 0.00075219 0.00000000 0.00000000
763.40000000 0.04367540 -0.01176870 0.00302279 0.00000000 0.00000000
249.60000000 0.13765300 -0.04029070 0.01036770 0.00000000 0.00000000
90.28000000 0.31664400 -0.10060900 0.02625630 0.00000000 0.00000000
35.29000000 0.41858100 -0.19652800 0.05239890 0.00000000 0.00000000
14.51000000 0.21021200 -0.10238200 0.02909590 0.00000000 0.00000000
4.05300000 0.01449520 0.52719000 -0.17800300 0.00000000 0.00000000
1.48200000 -0.00203590 0.59325100 -0.34687400 0.00000000 0.00000000
0.25170000 0.00062419 0.03326520 0.62302000 0.00000000 0.00000000
0.09243000 -0.00028287 -0.00973662 0.53771200 1.00000000 0.00000000
0.03320000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
9 4 0
315.90000000 0.00392656 -0.00085830 0.00000000 0.00000000
74.42000000 0.02988110 -0.00630328 0.00000000 0.00000000
23.48000000 0.12721200 -0.02882550 0.00000000 0.00000000
8.48800000 0.32094300 -0.06945600 0.00000000 0.00000000
3.21700000 0.45542900 -0.11949300 0.00000000 0.00000000
1.22900000 0.26856300 -0.01995810 0.00000000 0.00000000
0.29640000 0.01883360 0.51026800 0.00000000 0.00000000
0.08768000 -0.00262431 0.60038200 1.00000000 0.00000000
0.02500000 0.00000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
3 3 0
1.80300000 1.00000000 0.00000000 0.00000000
0.27500000 0.00000000 1.00000000 0.00000000
0.84000000 0.00000000 0.00000000 1.00000000
a 15
$ PHOSPHORUS (12s,8p,2d) -> [4s,3p,2d]
$ PHOSPHORUS Diffuse (1s,1p,1d)
$ S-TYPE FUNCTIONS
13 5 0
94840.00000 0.00025551 -0.00006969 0.00001912 0.00000000 0.00000000
14220.00000 0.00198193 -0.00053527 0.00014722 0.00000000 0.00000000
3236.00000000 0.01027600 -0.00283709 0.00077791 0.00000000 0.00000000
917.10000000 0.04148230 -0.01139830 0.00314546 0.00000000 0.00000000
299.50000000 0.13198400 -0.03929290 0.01082000 0.00000000 0.00000000
108.10000000 0.30866200 -0.09963640 0.02799570 0.00000000 0.00000000
42.18000000 0.42064700 -0.19798300 0.05639780 0.00000000 0.00000000
17.28000000 0.22287800 -0.11486000 0.03581900 0.00000000 0.00000000
4.85800000 0.01640350 0.51859500 -0.19338700 0.00000000 0.00000000
1.81800000 -0.00254255 0.60184700 -0.37209700 0.00000000 0.00000000
0.33720000 0.00074805 0.03686120 0.62424600 0.00000000 0.00000000
0.12320000 -0.00033096 -0.00970759 0.55172100 1.00000000 0.00000000
0.04170000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
9 4 0
370.50000000 0.00395005 -0.00095983 0.00000000 0.00000000
87.33000000 0.03024920 -0.00711177 0.00000000 0.00000000
27.59000000 0.12955400 -0.03271220 0.00000000 0.00000000
10.00000000 0.32759400 -0.07957840 0.00000000 0.00000000
3.82500000 0.45699200 -0.13501600 0.00000000 0.00000000
1.49400000 0.25308600 -0.00910585 0.00000000 0.00000000
0.39210000 0.01687980 0.53780200 0.00000000 0.00000000
0.11860000 -0.00207093 0.56906600 1.00000000 0.00000000
0.03430000 0.00000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
3 3 0
2.50600000 1.00000000 0.00000000 0.00000000
0.37400000 0.00000000 1.00000000 0.00000000
0.11600000 0.00000000 0.00000000 1.00000000
a 16
$ SULFUR (12s,8p,2d) -> [4s,3p,2d]
$ SULFUR Diffuse (1s,1p,1d)
$ S-TYPE FUNCTIONS
13 5 0
110800.00000 0.00024764 -0.00006870 0.00001991 0.00000000 0.00000000
16610.00000 0.00192026 -0.00052768 0.00015348 0.00000000 0.00000000
3781.00000000 0.00996192 -0.00279671 0.00080950 0.00000000 0.00000000
1071.00000000 0.04029750 -0.01126510 0.00328974 0.00000000 0.00000000
349.80000000 0.12860400 -0.03888340 0.01129670 0.00000000 0.00000000
126.30000000 0.30348000 -0.09950250 0.02963850 0.00000000 0.00000000
49.26000000 0.42143200 -0.19974000 0.05998510 0.00000000 0.00000000
20.16000000 0.23078100 -0.12336000 0.04132480 0.00000000 0.00000000
5.72000000 0.01789710 0.51319400 -0.20747400 0.00000000 0.00000000
2.18200000 -0.00297516 0.60712000 -0.39288900 0.00000000 0.00000000
0.43270000 0.00084952 0.03967530 0.63284000 0.00000000 0.00000000
0.15700000 -0.00036794 -0.00946864 0.55692400 1.00000000 0.00000000
0.05070000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
9 4 0
399.70000000 0.00447541 -0.00116251 0.00000000 0.00000000
94.19000000 0.03417080 -0.00865664 0.00000000 0.00000000
29.75000000 0.14425000 -0.03908860 0.00000000 0.00000000
10.77000000 0.35392800 -0.09346250 0.00000000 0.00000000
4.11900000 0.45908500 -0.14799400 0.00000000 0.00000000
1.62500000 0.20638300 0.03019040 0.00000000 0.00000000
0.47260000 0.01021410 0.56157300 0.00000000 0.00000000
0.14070000 -0.00006031 0.53477600 1.00000000 0.00000000
0.03990000 0.00000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
3 3 0
2.99400000 1.00000000 0.00000000 0.00000000
0.48100000 0.00000000 1.00000000 0.00000000
0.15500000 0.00000000 0.00000000 1.00000000
a 17
$ CHLORINE (12s,8p,2d) -> [4s,3p,2d]
$ CHLORINE Diffuse (1s,1p,1d)
$ S-TYPE FUNCTIONS
13 5 0
127900.00000 0.00024115 -0.00006789 0.00002050 0.00000000 0.00000000
19170.00000 0.00187095 -0.00052184 0.00015830 0.00000000 0.00000000
4363.00000000 0.00970827 -0.00276513 0.00083364 0.00000000 0.00000000
1236.00000000 0.03931530 -0.01115370 0.00339880 0.00000000 0.00000000
403.60000000 0.12593200 -0.03859190 0.01167380 0.00000000 0.00000000
145.70000000 0.29934100 -0.09948480 0.03096220 0.00000000 0.00000000
56.81000000 0.42188600 -0.20139200 0.06295330 0.00000000 0.00000000
23.23000000 0.23720100 -0.13031300 0.04602570 0.00000000 0.00000000
6.64400000 0.01915310 0.50944300 -0.21931200 0.00000000 0.00000000
2.57500000 -0.00334792 0.61072500 -0.40877300 0.00000000 0.00000000
0.53710000 0.00092988 0.04215490 0.63846500 0.00000000 0.00000000
0.19380000 -0.00039638 -0.00923427 0.56236200 1.00000000 0.00000000
0.06080000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
9 4 0
417.60000000 0.00525982 -0.00143570 0.00000000 0.00000000
98.33000000 0.03983320 -0.01077960 0.00000000 0.00000000
31.04000000 0.16465500 -0.04700750 0.00000000 0.00000000
11.19000000 0.38732200 -0.11103000 0.00000000 0.00000000
4.24900000 0.45707200 -0.15327500 0.00000000 0.00000000
1.62400000 0.15163600 0.08946090 0.00000000 0.00000000
0.53220000 0.00181615 0.57944400 0.00000000 0.00000000
0.16200000 0.00188296 0.48327200 1.00000000 0.00000000
0.04660000 0.00000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
3 3 0
3.65200000 1.00000000 0.00000000 0.00000000
0.60300000 0.00000000 1.00000000 0.00000000
0.19800000 0.00000000 0.00000000 1.00000000
a 18
$ ARGON (12s,8p,2d) -> [4s,3p,2d]
$ ARGON Diffuse (1s,1p,1d)
$ S-TYPE FUNCTIONS
13 5 0
145700.00000 0.00023670 -0.00006749 0.00002105 0.00000000 0.00000000
21840.00000 0.00183523 -0.00051852 0.00016257 0.00000000 0.00000000
4972.00000000 0.00952860 -0.00274825 0.00085546 0.00000000 0.00000000
1408.00000000 0.03862830 -0.01110070 0.00349745 0.00000000 0.00000000
459.70000000 0.12408100 -0.03848200 0.01201560 0.00000000 0.00000000
165.90000000 0.29647100 -0.09975990 0.03213680 0.00000000 0.00000000
64.69000000 0.42206800 -0.20308800 0.06552790 0.00000000 0.00000000
26.44000000 0.24171100 -0.13560800 0.04993700 0.00000000 0.00000000
7.62800000 0.02005090 0.50719500 -0.22976900 0.00000000 0.00000000
2.99600000 -0.00361000 0.61289800 -0.42100600 0.00000000 0.00000000
0.65040000 0.00097561 0.04429680 0.64233100 0.00000000 0.00000000
0.23370000 -0.00041132 -0.00899278 0.56754000 1.00000000 0.00000000
0.07090000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
9 4 0
453.70000000 0.00570555 -0.00160655 0.00000000 0.00000000
106.80000000 0.04304600 -0.01217140 0.00000000 0.00000000
33.73000000 0.17659100 -0.05207890 0.00000000 0.00000000
12.13000000 0.40686300 -0.12373700 0.00000000 0.00000000
4.59400000 0.45254900 -0.15161900 0.00000000 0.00000000
1.67800000 0.12280100 0.14242500 0.00000000 0.00000000
0.59090000 -0.00445996 0.58450100 0.00000000 0.00000000
0.18520000 0.00205225 0.43754000 1.00000000 0.00000000
0.05330000 0.00000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
3 3 0
4.39000000 1.00000000 0.00000000 0.00000000
0.73900000 0.00000000 1.00000000 0.00000000
0.23800000 0.00000000 0.00000000 1.00000000
|
