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|
$Basis = 6-311+G*
$Elements supported
$H He Li Be B C N O F Ne
$
$ REFERENCE
$ Elements References
$ -------- ----------
$H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople,
$ J. Chem. Phys. 72, 650 (1980)
$Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980).
$K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom,
$ J. Chem. Phys. 107, 5016 (1997).
$Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis,
$ R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995).
$I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys.
$ 103, 1878 (1995)
$
$ Polarization functions
$Elements References
$-------- ----------
$Li - Ar: R. Krishnan, J.S. Binkley, R. Seeger, J.A. Pople,
$ J. Chem. Phys. 72, 650 (1980).
$K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom,
$ J. Chem. Phys. 107, 5016 (1997).
$Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis, R. C.
$ Binning, Jr., L. Radom, J. Chem. Phys. 103, 6104 (1995)
$
$ Diffuse functions
$Elements Reference
$-------- ----------
$ H, Li-Cl: T. Clark, J. Chandrasekhar, G.W. Spitznagel and P.V.R. Schleyer,
$ J. Comp. Chem. 4, 294 (1983).
$
a 1
$ HYDROGEN (5s) -> [3s]
$ HYDROGEN (1p)
$ HYDROGEN (Diffuse s)
$ S-TYPE FUNCTIONS
5 3 0
33.8650000 0.02549380 0.00000000 0.00000000
5.0947900 0.19037300 0.00000000 0.00000000
1.1587900 0.85216100 0.00000000 0.00000000
0.3258400 0.00000000 1.00000000 0.00000000
0.1027410 0.00000000 0.00000000 1.00000000
a 2
$ HELIUM (5s) -> [3s]
$ HELIUM (1p)
$ S-TYPE FUNCTIONS
5 3 0
98.1243000 0.02874520 0.00000000 0.00000000
14.7689000 0.20806100 0.00000000 0.00000000
3.3188300 0.83763500 0.00000000 0.00000000
0.8740470 0.00000000 1.00000000 0.00000000
0.2445640 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
1 1 0
0.7500000 1.00000000
a 3
$ LITHIUM (11s,5p) -> [4s,3p]
$ LITHIUM (1d)
$ LITHIUM (Diffuse sp)
$ S-TYPE FUNCTIONS
12 5 0
900.4600000 0.00228704 0.00000000 0.00000000 0.00000000 0.00000000
134.4330000 0.01763500 0.00000000 0.00000000 0.00000000 0.00000000
30.4365000 0.08734340 0.00000000 0.00000000 0.00000000 0.00000000
8.6263900 0.28097700 0.00000000 0.00000000 0.00000000 0.00000000
2.4833200 0.65874100 0.00000000 0.00000000 0.00000000 0.00000000
0.3031790 0.11871200 0.00000000 0.00000000 0.00000000 0.00000000
4.8689000 0.00000000 0.09332930 0.00000000 0.00000000 0.00000000
0.8569240 0.00000000 0.94304500 0.00000000 0.00000000 0.00000000
0.2432270 0.00000000 -0.00279827 0.00000000 0.00000000 0.00000000
0.0635070 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.0243683 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.0074000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
6 4 0
4.8689000 0.03276610 0.00000000 0.00000000 0.00000000
0.8569240 0.15979200 0.00000000 0.00000000 0.00000000
0.2432270 0.88566700 0.00000000 0.00000000 0.00000000
0.0635070 0.00000000 1.00000000 0.00000000 0.00000000
0.0243683 0.00000000 0.00000000 1.00000000 0.00000000
0.0074000 0.00000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
1 1 0
0.2000000 1.00000000
a 4
$ BERYLLIUM (11s,5p) -> [4s,3p]
$ BERYLLIUM (1d)
$ BERYLLIUM (Diffuse sp)
$ S-TYPE FUNCTIONS
12 5 0
1682.8000000 0.00228574 0.00000000 0.00000000 0.00000000 0.00000000
251.7150000 0.01759380 0.00000000 0.00000000 0.00000000 0.00000000
57.4116000 0.08633150 0.00000000 0.00000000 0.00000000 0.00000000
16.5171000 0.28183500 0.00000000 0.00000000 0.00000000 0.00000000
4.8536400 0.64059400 0.00000000 0.00000000 0.00000000 0.00000000
0.6268630 0.14446700 0.00000000 0.00000000 0.00000000 0.00000000
8.3093800 0.00000000 0.10862100 0.00000000 0.00000000 0.00000000
1.7407500 0.00000000 0.92730100 0.00000000 0.00000000 0.00000000
0.4858160 0.00000000 -0.00297169 0.00000000 0.00000000 0.00000000
0.1636130 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.0567285 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.0207000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
6 4 0
8.3093800 0.03613440 0.00000000 0.00000000 0.00000000
1.7407500 0.21695800 0.00000000 0.00000000 0.00000000
0.4858160 0.84183900 0.00000000 0.00000000 0.00000000
0.1636130 0.00000000 1.00000000 0.00000000 0.00000000
0.0567285 0.00000000 0.00000000 1.00000000 0.00000000
0.0207000 0.00000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
1 1 0
0.2550000 1.00000000
a 5
$ BORON (11s,5p) -> [4s,3p]
$ BORON (1d)
$ BORON (Diffuse sp)
$ S-TYPE FUNCTIONS
12 5 0
2858.8900000 0.00215375 0.00000000 0.00000000 0.00000000 0.00000000
428.1400000 0.01658230 0.00000000 0.00000000 0.00000000 0.00000000
97.5282000 0.08218700 0.00000000 0.00000000 0.00000000 0.00000000
27.9693000 0.27661800 0.00000000 0.00000000 0.00000000 0.00000000
8.2157700 0.62931600 0.00000000 0.00000000 0.00000000 0.00000000
1.1127800 0.17377000 0.00000000 0.00000000 0.00000000 0.00000000
13.2415000 0.00000000 0.11744300 0.00000000 0.00000000 0.00000000
3.0016600 0.00000000 0.91800200 0.00000000 0.00000000 0.00000000
0.9128560 0.00000000 -0.00265105 0.00000000 0.00000000 0.00000000
0.3154540 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.0988563 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.0315000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
6 4 0
13.2415000 0.04181000 0.00000000 0.00000000 0.00000000
3.0016600 0.23657500 0.00000000 0.00000000 0.00000000
0.9128560 0.81621400 0.00000000 0.00000000 0.00000000
0.3154540 0.00000000 1.00000000 0.00000000 0.00000000
0.0988563 0.00000000 0.00000000 1.00000000 0.00000000
0.0315000 0.00000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
1 1 0
0.4010000 1.00000000
a 6
$ CARBON (11s,5p) -> [4s,3p]
$ CARBON (1d)
$ CARBON (Diffuse sp)
$ S-TYPE FUNCTIONS
12 5 0
4563.2400000 0.00196665 0.00000000 0.00000000 0.00000000 0.00000000
682.0240000 0.01523060 0.00000000 0.00000000 0.00000000 0.00000000
154.9730000 0.07612690 0.00000000 0.00000000 0.00000000 0.00000000
44.4553000 0.26080100 0.00000000 0.00000000 0.00000000 0.00000000
13.0290000 0.61646200 0.00000000 0.00000000 0.00000000 0.00000000
1.8277300 0.22100600 0.00000000 0.00000000 0.00000000 0.00000000
20.9642000 0.00000000 0.11466000 0.00000000 0.00000000 0.00000000
4.8033100 0.00000000 0.91999900 0.00000000 0.00000000 0.00000000
1.4593300 0.00000000 -0.00303068 0.00000000 0.00000000 0.00000000
0.4834560 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.1455850 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.0438000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
6 4 0
20.9642000 0.04024870 0.00000000 0.00000000 0.00000000
4.8033100 0.23759400 0.00000000 0.00000000 0.00000000
1.4593300 0.81585400 0.00000000 0.00000000 0.00000000
0.4834560 0.00000000 1.00000000 0.00000000 0.00000000
0.1455850 0.00000000 0.00000000 1.00000000 0.00000000
0.0438000 0.00000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
1 1 0
0.6260000 1.00000000
a 7
$ NITROGEN (11s,5p) -> [4s,3p]
$ NITROGEN (1d)
$ NITROGEN (Diffuse sp)
$ S-TYPE FUNCTIONS
12 5 0
6293.4800000 0.00196979 0.00000000 0.00000000 0.00000000 0.00000000
949.0440000 0.01496130 0.00000000 0.00000000 0.00000000 0.00000000
218.7760000 0.07350060 0.00000000 0.00000000 0.00000000 0.00000000
63.6916000 0.24893700 0.00000000 0.00000000 0.00000000 0.00000000
18.8282000 0.60246000 0.00000000 0.00000000 0.00000000 0.00000000
2.7202300 0.25620200 0.00000000 0.00000000 0.00000000 0.00000000
30.6331000 0.00000000 0.11190600 0.00000000 0.00000000 0.00000000
7.0261400 0.00000000 0.92166600 0.00000000 0.00000000 0.00000000
2.1120500 0.00000000 -0.00256919 0.00000000 0.00000000 0.00000000
0.6840090 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.2008780 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.0639000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
6 4 0
30.6331000 0.03831190 0.00000000 0.00000000 0.00000000
7.0261400 0.23740300 0.00000000 0.00000000 0.00000000
2.1120500 0.81759200 0.00000000 0.00000000 0.00000000
0.6840090 0.00000000 1.00000000 0.00000000 0.00000000
0.2008780 0.00000000 0.00000000 1.00000000 0.00000000
0.0639000 0.00000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
1 1 0
0.9130000 1.00000000
a 8
$ OXYGEN (11s,5p) -> [4s,3p]
$ OXYGEN (1d)
$ OXYGEN (Diffuse sp)
$ S-TYPE FUNCTIONS
12 5 0
8588.5000000 0.00189515 0.00000000 0.00000000 0.00000000 0.00000000
1297.2300000 0.01438590 0.00000000 0.00000000 0.00000000 0.00000000
299.2960000 0.07073200 0.00000000 0.00000000 0.00000000 0.00000000
87.3771000 0.24000100 0.00000000 0.00000000 0.00000000 0.00000000
25.6789000 0.59479700 0.00000000 0.00000000 0.00000000 0.00000000
3.7400400 0.28080200 0.00000000 0.00000000 0.00000000 0.00000000
42.1175000 0.00000000 0.11388900 0.00000000 0.00000000 0.00000000
9.6283700 0.00000000 0.92081100 0.00000000 0.00000000 0.00000000
2.8533200 0.00000000 -0.00327447 0.00000000 0.00000000 0.00000000
0.9056610 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.2556110 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.0845000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
6 4 0
42.1175000 0.03651140 0.00000000 0.00000000 0.00000000
9.6283700 0.23715300 0.00000000 0.00000000 0.00000000
2.8533200 0.81970200 0.00000000 0.00000000 0.00000000
0.9056610 0.00000000 1.00000000 0.00000000 0.00000000
0.2556110 0.00000000 0.00000000 1.00000000 0.00000000
0.0845000 0.00000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
1 1 0
1.2920000 1.00000000
a 9
$ FLUORINE (11s,5p) -> [4s,3p]
$ FLUORINE (1d)
$ FLUORINE (Diffuse sp)
$ S-TYPE FUNCTIONS
12 5 0
11427.1000000 0.00180093 0.00000000 0.00000000 0.00000000 0.00000000
1722.3500000 0.01374190 0.00000000 0.00000000 0.00000000 0.00000000
395.7460000 0.06813340 0.00000000 0.00000000 0.00000000 0.00000000
115.1390000 0.23332500 0.00000000 0.00000000 0.00000000 0.00000000
33.6026000 0.58908600 0.00000000 0.00000000 0.00000000 0.00000000
4.9190100 0.29950500 0.00000000 0.00000000 0.00000000 0.00000000
55.4441000 0.00000000 0.11453600 0.00000000 0.00000000 0.00000000
12.6323000 0.00000000 0.92051200 0.00000000 0.00000000 0.00000000
3.7175600 0.00000000 -0.00337804 0.00000000 0.00000000 0.00000000
1.1654500 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.3218920 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.1076000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
6 4 0
55.4441000 0.03546090 0.00000000 0.00000000 0.00000000
12.6323000 0.23745100 0.00000000 0.00000000 0.00000000
3.7175600 0.82045800 0.00000000 0.00000000 0.00000000
1.1654500 0.00000000 1.00000000 0.00000000 0.00000000
0.3218920 0.00000000 0.00000000 1.00000000 0.00000000
0.1076000 0.00000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
1 1 0
1.7500000 1.00000000
a 10
$ NEON (11s,5p) -> [4s,3p]
$ NEON (1d)
$ S-TYPE FUNCTIONS
11 4 0
13995.7000000 0.00183276 0.00000000 0.00000000 0.00000000
2117.1000000 0.01388270 0.00000000 0.00000000 0.00000000
490.4250000 0.06806870 0.00000000 0.00000000 0.00000000
143.8330000 0.23132800 0.00000000 0.00000000 0.00000000
41.9265000 0.58589000 0.00000000 0.00000000 0.00000000
6.1568400 0.30588300 0.00000000 0.00000000 0.00000000
69.1211000 0.00000000 0.01191490 0.00000000 0.00000000
15.8350000 0.00000000 0.91737500 0.00000000 0.00000000
4.6732600 0.00000000 -0.00405839 0.00000000 0.00000000
1.4575600 0.00000000 0.00000000 1.00000000 0.00000000
0.3970570 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
5 3 0
69.1211000 0.03565740 0.00000000 0.00000000
15.8350000 0.23947700 0.00000000 0.00000000
4.6732600 0.81846100 0.00000000 0.00000000
1.4575600 0.00000000 1.00000000 0.00000000
0.3970570 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
1 1 0
2.3040000 1.00000000
|
