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# Permission to use the information contained in this document (the
# "Information") is granted without fee. The Information is a
# proprietary product of Oxford Molecular, Ltd., and
# all rights not specifically granted by this license shall remain
# in Oxford Molecular, Ltd.
#
# THE INFORMATION IS MADE AVAILABLE "AS IS", AND ALL EXPRESS AND
# IMPLIED WARRANTIES, INCLUDING THE IMPLIED WARRANTIES OF FITNESS
# FOR A PARTICULAR PURPOSE, MERCHANTABILITY, AND FREEDOM FROM
# VIOLATION OF THIRD PARTY INTELLECTUAL PROPERTY RIGHTS, ARE HEREBY
# DISCLAIMED AND EXCLUDED BY Oxford Molecular, Ltd. Oxford Molecular,
# Ltd. WILL NOT BE LIABLE IN ANY EVENT FOR ANY CONSEQUENTIAL,
# SPECIAL, INCIDENTAL, OR INDIRECT DAMAGES ARISING OUT OF OR IN
# CONNECTION WITH THE INFORMATION OR ITS USE BY ANY PERSON, OR ANY
# FAILURE OR NEGLIGENCE ON THE PART OF Oxford Molecular, Ltd., EXCEPT
# FOR THE GROSS NEGLIGENCE OR WILLFUL MISCONDUCT OF Oxford Molecular.
#
# DGauss Version 4.0
#
# (C) Copyright 1996, 1997 Oxford Molecular, Ltd.
#
#
# DFT Gaussian basis sets:
# -----------------------
#
# The DZVP, DZVP2 and TZVP orbital basis sets listed in this file are developed
# specifically for DFT calculations. Their use is recommended as opposed to
# using basis sets, such as Pople's 6-31G*, that are optimized for Hartree-Fock
# calculations. To fit the charge density, the A1 basis set is recommended
# for use with the DZVP orbital basis set, while the A2 set is recommended for
# use with the DZVP2 or TZVP orbital basis sets. For references, see:
#
# (1) N. Godbout, D.R. Salahub, J. Andzelm and E. Wimmer, Can. J. Chem. 70,
# 560 (1992);
# (2) C. Sosa, J. Andzelm, B.C. Elkin, E. Wimmer, K.D. Dobbs and D.A. Dixon,
# J. Phys. Chem. 96, 6630 (1992).
#
#
# Availability of the
# DZVP, etc.
# Gaussian Basis Sets
#
# DZVP DZVP2 TZVP A1 A2
# -------------------------------------------
# H x x x x x
# He x x x x
# Li x x x
# Be x x x
# B x x x x
# C x x x x x
# N x x x x x
# O x x x x x
# F x x x x x
# Ne x x x
# Na x x
# Mg x x
# Al x x x x
# Si x x x x
# P x x x x
# S x x x x
# Cl x x x x
# Ar x x x x
# K x x
# Ca x x
# Sc x x x
# Ti x x x
# V x x x
# Cr x x x
# Mn x x x
# Fe x x x
# Co x x x
# Ni x x x
# Cu x x x
# Zn x x x
# Ga x x
# Ge x x
# As x x
# Se x x
# Br x x
# Kr x x
# Rb x x
# Sr x x
# Y x x
# Zr x x
# Nb x x
# Mo x x
# Tc x x
# Ru x x
# Rh x x
# Pd x x
# Ag x x
# Cd x x
# In x x
# Sn x x
# Sb x x
# Te x x
# I x x
# Xe x x
# ------------------------------------------------------------
#
#
#
# Hartree-Fock Gaussian basis sets:
# --------------------------------
#
# Several standard basis sets for Hartree-Fock calculations are also listed
# in this file. These were extracted from the EMSL Gaussian Basis Set Library
# at the Pacific Northwest National Laboratory. For these orbital basis sets,
# the P1 auxiliary basis set should be used to fit the charge density.
#
# The URL for the EMSL Gaussian Basis Set Library is:
#
# http://www.emsl.pnl.gov:2080/homepage.html
#
# STO-3G 3-21G(**) 6-31G(**) 6-311G(**) P1
# ------------------------------------------------------------
# H x x x x x
# HE x x x x x
# LI x x x x x
# BE x x x x x
# B x x x x x
# C x x x x x
# N x x x x x
# O x x x x x
# F x x x x x
# NE x x x x x
# NA x x x x x
# MG x x x x x
# AL x x x x x
# SI x x x x x
# P x x x x x
# S x x x x x
# CL x x x x x
# AR x x x x x
# ------------------------------------------------------------
#
#
#
# DGauss 4.0 basis set format:
# ---------------------------
#
# For DGauss 4.0, the following data format is used to list basis sets:
#
#
#
# atom basis [format]
#
# Nshells
#
# l Np [Nc] [scale=factor]
#
# a column one or more
# of columns of
# primitive contraction
# exponents coefficients
#
#
#
# All fields in square brackets are optional.
#
# All data is listed in free format and read in a case-insensitive manner.
#
# The first line lists atom, basis and format labels. The atom label must be
# an atomic symbol from the periodic table. The format label must be either
# "DGauss3.0" or "DGauss4.0". The default format is "DGauss4.0". However, any
# basis set previously formatted for DGauss 3.0 can be read by adding it to
# this file and designating its format to be "DGauss3.0".
#
# The second line specifies the number of shells of contracted Gaussian-type
# functions (GTF) in the basis set.
#
# The third line specifies the angular momentum, l, and the number of primitive
# GTF, Np, in the first shell. The angular momentum can be specified with
# either integers or the conventional symbols:
#
# l = 0, 1, 2, 3, 4, 5, 6, etc.
# S, P, D, F, G, H, I
#
# In addition, the symbols "SP" and "SPD" can be used to specify shells that
# share primitive exponents between functions of s and p angular momentum
# and between functions of s, p and d angular momentum, respectively.
#
# In the case of general contractions, this line also specifies the number of
# contractions, Nc, that will share the same set of primitive.
#
# This line can also specify a scale factor for the primitive exponents. If a
# factor is listed, all of the exponents will be scaled by the square of this
# factor (i.e., exponent = exponent * factor**2).
#
# Following the third line, the primitive exponents and contraction
# coefficients of the first shell are listed in columns. The exponents are
# listed in the first column followed by the coefficients. The number of
# columns of coefficients varies with the type of shell. A single column of
# coefficients should be listed for segmented contractions, while Nc columns
# should be listed for general contractions. For "SP" or "SPD" shells, the
# coefficients for the s-functions should be listed in the second column,
# followed by those for the p-functions, etc. If the shell is comprised of
# just one primitive, then no coefficients need be listed.
#
# Returning to the third line, this format is repeated for each subsequent
# shell of the basis set.
#
# Comments lines begin with the symbol "#" and can placed anywhere but
# immediately before or between rows of exponents and coefficients.
#
# Blank lines are simply skipped.
#
################################################################################
#
#
#
# DZVP
# Atomic Orbital
# Gaussian Basis Sets
#
#
H DZVP DGauss4.0
2 shells
S 4
50.99917800 0.00966048
7.48321810 0.07372886
1.77746760 0.29585808
0.51932952 0.71590532
S 1
0.15411000
He DZVP DGauss4.0
2 shells
S 5
33.26196600 0.02086577
7.56165490 0.09705884
221.38803000 0.00274910
2.08559900 0.28072885
0.61433916 0.47422183
S 1
0.18292120
Li DZVP DGauss4.0
5 shells
S 6
605.70539000 -0.00228702
90.86090700 -0.01745280
20.63127100 -0.08369702
5.73844620 -0.25974846
1.75152610 -0.47946131
0.54639013 -0.32330063
S 2
0.84272334 0.07486092
0.06744833 -0.65464898
S 1
0.02537332
P 1
0.07730000
D 1
0.12200000
Be DZVP DGauss4.0
5 shells
S 6
1203.41410000 0.00205043
180.24571000 0.01570777
40.80005400 0.07683153
11.33653800 0.24802524
3.50348300 0.47984522
1.10912160 0.33714592
S 2
1.95934200 -0.07504554
0.16520127 0.58135568
S 1
0.05522077
P 1
0.16650000
D 1
0.27800000
B DZVP DGauss4.0
6 shells
S 6
1915.16660000 -0.00203952
287.18311000 -0.01559658
65.15717600 -0.07624424
18.19582700 -0.24792436
5.70153790 -0.47908229
1.84383750 -0.33529529
S 2
3.49143040 0.07742236
0.30505599 -0.57412387
S 1
0.09648650
P 4
11.68741700 0.01508612
2.63077550 0.08881570
0.74422685 0.29036823
0.23047606 0.49944329
P 1
0.06993805
D 1
0.40000000
C DZVP DGauss4.0
6 shells
S 6
2808.06450000 0.00201783
421.13828000 0.01543320
95.58661600 0.07558155
26.73900400 0.24782820
8.43282680 0.47937250
2.76058210 0.33383438
S 2
5.44700450 -0.07784077
0.47924220 0.56895599
S 1
0.14615653
P 4
18.13085200 0.01585473
4.09988320 0.09568277
1.18583700 0.30491191
0.36859740 0.49350165
P 1
0.10971999
D 1
0.60000000
N DZVP DGauss4.0
6 shells
S 6
3845.41490000 0.00201861
577.53323000 0.01540776
131.31983000 0.07537140
36.82378100 0.24821224
11.67011500 0.47982741
3.85426040 0.33180123
S 2
7.82956110 -0.07766687
0.68773512 0.56545976
S 1
0.20403880
P 4
26.80984100 0.01546630
6.06815400 0.09643968
1.76762560 0.30836096
0.54667274 0.49115973
P 1
0.15872887
D 1
0.70000000
O DZVP DGauss4.0
6 shells
S 6
5222.90220000 -0.00193637
782.53994000 -0.01485067
177.26743000 -0.07331870
49.51668800 -0.24511623
15.66644000 -0.48028470
5.17935990 -0.33594265
S 2
10.60144100 0.07880582
0.94231705 -0.56769520
S 1
0.27747457
P 4
33.42412600 0.01756033
7.62217140 0.10763003
2.23820930 0.32352555
0.68673001 0.48322291
P 1
0.19381352
D 1
0.80000000
F DZVP DGauss4.0
6 shells
S 6
6384.71440000 -0.00203016
958.88652000 -0.01549810
218.19010000 -0.07577869
61.36473100 -0.25027235
19.60289600 -0.48010865
6.56488340 -0.32716138
S 2
13.81069400 0.07907067
1.22986650 -0.56812155
S 1
0.35847132
P 4
42.46991100 0.01831704
9.71388110 0.11245129
2.86403860 0.32977705
0.87460544 0.47997719
P 1
0.24250706
D 1
1.00000000
Ne DZVP DGauss4.0
6 shells
S 6
7883.82610000 0.00203748
1184.40550000 0.01554681
269.67309000 0.07596377
75.94165200 0.25110270
24.32109500 0.48047649
8.18325590 0.32511421
S 2
17.44952400 -0.07900996
1.55163160 0.56762735
S 1
0.44769855
P 4
52.90380800 0.01879106
12.12336100 0.11576054
3.58592250 0.33426270
1.09216340 0.47780383
P 1
0.29944190
D 1
1.20000000
Na DZVP DGauss4.0
8 shells
S 6
9911.99600000 0.00195046
1487.45550000 0.01491712
337.95385000 0.07341658
94.91394500 0.24569098
30.34149900 0.47956110
10.19083900 0.33372124
S 3
21.22964800 0.08230288
1.98041760 -0.56084799
0.61888241 -0.52243777
S 2
0.69917380 0.09209755
0.06182705 -0.67082518
S 1
0.02372741
P 4
73.08531500 0.01671763
16.86456300 0.10653949
5.05539130 0.32422173
1.59202070 0.48913626
P 1
0.47026897
P 1
0.06470000
D 1
0.11690000
Mg DZVP DGauss4.0
8 shells
S 6
12436.67500000 -0.00183332
1862.22320000 -0.01408281
421.37452000 -0.07009562
117.69304000 -0.23877178
37.43145300 -0.47873770
12.50548900 -0.34477729
S 3
25.45140000 0.08521397
2.45287650 -0.56469158
0.80513336 -0.51572746
S 2
1.08200760 -0.11133336
0.10833402 0.64814522
S 1
0.03990735
P 4
92.46322200 0.01627157
21.50176900 0.10456299
6.53744230 0.32243282
2.11808080 0.49403987
P 1
0.65831475
P 1
0.10610000
D 1
0.18700000
Al DZVP DGauss4.0
8 shells
S 6
14724.45100000 0.00181820
2205.46340000 0.01395805
499.30207000 0.06950092
139.59014000 0.23710615
44.49227700 0.47761042
14.90569100 0.34763394
S 3
30.07506500 -0.08788512
2.98383280 0.56773706
1.02098990 0.51050084
S 2
1.49277920 0.13414237
0.16922909 -0.66567577
S 1
0.06174491
P 5
127.91613000 0.01330242
29.77677800 0.08967096
9.09173840 0.29813081
3.00098650 0.49626277
0.96955844 0.33014499
P 2
0.37560009 0.20509818
0.12509894 0.55181017
P 1
0.04173981
D 1
0.30000000
Si DZVP DGauss4.0
8 shells
S 6
17268.57700000 -0.00179739
2586.65090000 -0.01379704
585.63641000 -0.06878072
163.77364000 -0.23525082
52.26702800 -0.47661939
17.54168100 -0.35077258
S 3
35.12413900 0.09021370
3.56542270 -0.57225484
1.25914740 -0.50455370
S 2
1.94701440 -0.15083523
0.23675727 0.67455938
S 1
0.08589664
P 5
159.68174000 -0.01239320
37.25817200 -0.08508004
11.43825300 -0.29055128
3.82783360 -0.49855881
1.26790030 -0.33256239
P 2
0.53440948 -0.22643694
0.18290312 -0.55530346
P 1
0.06178726
D 1
0.45000000
P DZVP DGauss4.0
8 shells
S 6
20024.93600000 -0.00177872
2999.44100000 -0.01365406
679.08680000 -0.06814415
189.94389000 -0.23361371
60.68347700 -0.47574011
20.39822500 -0.35354700
S 3
40.59416300 -0.09224272
4.19721960 0.57746769
1.51929550 0.49837731
S 2
2.44585870 0.16316950
0.31161584 -0.67871742
S 1
0.11201013
P 5
195.39937000 -0.01162982
45.66674900 -0.08114132
14.07306700 -0.28377064
4.75724270 -0.50040741
1.60350650 -0.33577576
P 2
0.70394318 -0.24716972
0.24511446 -0.55520247
P 1
0.08313240
D 1
0.55000000
S DZVP DGauss4.0
8 shells
S 6
23050.06700000 -0.00175665
3451.86630000 -0.01348938
781.27867000 -0.06743249
218.47653000 -0.23186041
69.83263200 -0.47494165
23.49479800 -0.35649923
S 3
46.48237700 -0.09404217
4.88074880 0.58288815
1.80147580 0.49232621
S 2
2.97780390 0.17315531
0.39425100 -0.68543633
S 1
0.14170276
P 5
231.33126000 0.01127891
54.14616400 0.07942569
16.75761800 0.28087994
5.71931970 0.50201898
1.95603510 0.33441462
P 2
0.89559123 0.26468112
0.30942270 0.54961272
P 1
0.10211569
D 1
0.65000000
Cl DZVP DGauss4.0
8 shells
S 6
26351.45800000 0.00173243
3945.05670000 0.01331094
892.43835000 0.06667483
249.41743000 0.23005057
79.72157200 0.47423069
26.83114500 0.35952399
S 3
52.78530100 -0.09562959
5.61564290 0.58808403
2.10590760 0.48669823
S 2
3.55861490 0.18068912
0.48479807 -0.68848287
S 1
0.17333098
P 5
271.07821000 -0.01092567
63.54720800 -0.07759091
19.73710900 -0.27751585
6.78899370 -0.50319331
2.34803030 -0.33484259
P 2
1.10668640 -0.27653812
0.38296804 -0.54667677
P 1
0.12511330
D 1
0.75000000
Ar DZVP DGauss4.0
8 shells
S 6
29505.77400000 -0.00173750
4419.21620000 -0.01333809
1000.57700000 -0.06672491
280.03798000 -0.22988867
89.71208200 -0.47357444
30.27987800 -0.35991597
S 3
59.51440600 0.09702574
6.39977790 -0.59339868
2.43147090 -0.48108045
S 2
4.18753570 -0.18640004
0.58325618 0.68956894
S 1
0.20710806
P 5
313.02176000 0.01067530
73.48723100 0.07630953
22.89798800 0.27512704
7.93221480 0.50407192
2.77026960 0.33462710
P 2
1.33189530 0.28770004
0.46186147 0.54475270
P 1
0.15021942
D 1
0.85000000
K DZVP DGauss4.0
10 shells
S 6
33078.64800000 0.00172668
4954.90240000 0.01325142
1122.13080000 0.06631423
314.20807000 0.22867243
100.77629000 0.47266980
34.06134800 0.36214165
S 3
66.60293100 -0.09845066
7.26445630 0.59416193
2.80367870 0.47991392
S 3
4.83243900 0.19727087
0.70581885 -0.69564730
0.26975199 -0.42287812
S 2
0.35335352 -0.12467830
0.04209163 0.73836333
S 1
0.01744848
P 5
367.51146000 -0.01003332
86.26085800 -0.07273484
26.89796800 -0.26790433
9.35412480 -0.50383667
3.29205810 -0.34262241
P 2
1.62091890 -0.29527218
0.58724934 -0.55635660
P 1
0.20469413
P 1
0.04080000
D 1
0.07410000
Ca DZVP DGauss4.0
11 shells
S 6
36930.00900000 0.00171282
5531.70970000 0.01314486
1252.74140000 0.06583591
350.81485000 0.22736058
112.59658000 0.47184691
38.08879300 0.36449950
S 3
74.11647000 -0.09974357
8.18437380 0.59521126
3.20036840 0.47859932
S 3
5.52832780 0.20718525
0.83789520 -0.71058044
0.33303329 -0.41099171
S 2
0.50885978 -0.15455107
0.06602438 0.72416432
S 1
0.02685895
P 5
421.34592000 -0.00968653
98.97598900 -0.07075994
30.92869800 -0.26365926
10.81166100 -0.50336508
3.83798000 -0.34663083
P 2
1.92760190 -0.30269803
0.72568230 -0.55916276
P 1
0.26598628
P 1
0.05810000
D 4
7.20311461 0.05694776
1.89880742 0.19125184
0.59249736 0.29123018
0.18403881 0.29468694
D 1
0.05570443
Sc DZVP DGauss4.0
10 shells
S 6
40355.90900000 0.00173331
6050.51540000 0.01327886
1372.47650000 0.06630408
385.24704000 0.22810442
124.03194000 0.47136569
42.11942300 0.36337636
S 3
82.15869800 -0.10081755
9.13498380 0.60057601
3.60008560 0.47318604
S 3
6.31097380 0.20966180
0.96549478 -0.70888477
0.37893515 -0.41495890
S 2
0.53398656 -0.15187664
0.07369860 0.70297406
S 1
0.02872046
P 5
483.11966000 0.00927161
113.24773000 0.06863495
35.35725400 0.25997164
12.37920400 0.50433572
4.41037250 0.34958900
P 3
2.22423780 0.31023152
0.83389916 0.55513982
0.30345079 0.26173534
P 1
0.07650000
D 4
10.66290300 0.06447518
2.71962190 0.26369057
0.76770852 0.47189547
0.18863365 0.54521499
D 1
0.03600000
Ti DZVP DGauss4.0
10 shells
S 6
44446.89600000 -0.00172760
6664.41460000 -0.01323294
1511.98650000 -0.06608372
424.55078000 -0.22746908
136.80023000 -0.47087553
46.51453500 -0.36449013
S 3
90.60494200 -0.10181263
10.14685800 0.60429921
4.02771640 0.46944503
S 3
7.12703760 -0.21271456
1.10314030 0.71041177
0.43244951 0.41533071
S 2
0.61557515 -0.15265739
0.08585807 0.66103502
S 1
0.03310329
P 5
537.66903000 0.00920800
126.36414000 0.06818675
39.57137900 0.25913240
13.92175000 0.50463902
4.99168060 0.34877872
P 3
2.54789080 0.31521968
0.95979351 0.55340101
0.35020635 0.25775434
P 1
0.08550000
D 4
13.52001600 -0.06241371
3.50745230 -0.26480159
1.02209480 -0.47976999
0.26278615 -0.52405575
D 1
0.05100000
V DZVP DGauss4.0
10 shells
S 6
49145.25800000 -0.00170486
7366.10090000 -0.01306855
1669.95980000 -0.06540437
468.43959000 -0.22592856
150.82100000 -0.47044029
51.25277600 -0.36702733
S 3
99.48018000 -0.10271694
11.21326400 0.60769802
4.47782520 0.46607312
S 3
7.99133500 -0.21478088
1.24681580 0.71090444
0.48739336 0.41627090
S 2
0.69088903 -0.14902598
0.09698655 0.63308966
S 1
0.03676398
P 5
595.12707000 -0.00915891
140.00397000 -0.06796566
43.94137700 -0.25889917
15.52695200 -0.50501160
5.59921580 -0.34734433
P 3
2.88927230 -0.31914860
1.09088840 -0.55183655
0.39812973 -0.25524257
P 1
0.09510000
D 4
16.22047300 -0.06163865
4.25474240 -0.26686077
1.26177140 -0.48444431
0.33151450 -0.51113551
D 1
0.06400000
Cr DZVP DGauss4.0
10 shells
S 6
52778.74500000 0.00173538
7918.30170000 0.01327752
1798.48710000 0.06619055
505.92005000 0.22738481
163.50058000 0.47007283
55.81763400 0.36476534
S 3
108.80412000 0.10351710
12.32738700 -0.61151690
4.94622950 -0.46230659
S 3
8.90204460 0.21619006
1.39669760 -0.71092027
0.54401415 -0.41735879
S 2
0.77736615 0.14687214
0.10703581 -0.61484955
S 1
0.03990767
P 5
661.71204000 -0.00898941
155.31302000 -0.06727679
48.74308000 -0.25797560
17.26608300 -0.50557997
6.25076520 -0.34714143
P 3
3.25048650 -0.32202079
1.22840880 -0.55047775
0.44784370 -0.25390239
P 1
0.10510000
D 4
18.83297300 -0.06170396
4.97912030 -0.27010797
1.49186960 -0.48809885
0.39585125 -0.50111055
D 1
0.07500000
Mn DZVP DGauss4.0
10 shells
S 6
58745.69200000 0.00168349
8803.03930000 0.01291031
1994.93300000 0.06472259
559.35363000 0.22426573
180.12270000 0.46969494
61.26213400 0.36980486
S 3
118.52803000 0.10427704
13.50494600 -0.61400012
5.44318340 -0.45989715
S 3
9.85695530 0.21755469
1.55521630 -0.71088593
0.60461780 -0.41837028
S 2
0.86296550 0.14376106
0.11671877 -0.60090083
S 1
0.04285910
P 5
740.92768000 -0.00864199
173.91313000 -0.06522488
54.51849100 -0.25404174
19.30041400 -0.50615193
6.98930980 -0.35142320
P 3
3.63261960 -0.32483587
1.37382970 -0.54964146
0.50142895 -0.25172730
P 1
0.11290000
D 4
21.25795800 0.06302754
5.65799460 0.27540605
1.70294550 0.49168449
0.45188689 0.49148305
D 1
0.08200000
Fe DZVP DGauss4.0
10 shells
S 6
61430.22700000 0.00175588
9222.17600000 0.01341692
2097.59690000 0.06669545
591.49040000 0.22820507
191.86062000 0.46944994
65.82632800 0.36355687
S 3
128.74074000 -0.10491683
14.71813300 0.61796194
5.95075430 0.45600933
S 3
10.85987900 0.21849165
1.71944710 -0.71133102
0.66645315 -0.41869468
S 2
0.97547614 -0.14410538
0.12311432 0.59581339
S 1
0.04487950
P 5
780.62030000 -0.00912168
184.00622000 -0.06800399
58.08446700 -0.25976807
20.75979500 -0.50601385
7.59345150 -0.34190824
P 3
4.02791730 -0.32729618
1.52647000 -0.54814998
0.55737016 -0.25066287
P 1
0.12100000
D 4
23.92931600 -0.06349209
6.39990130 -0.27839134
1.93174170 -0.49381955
0.51152789 -0.48626945
D 1
0.09000000
Co DZVP DGauss4.0
10 shells
S 6
67981.04200000 -0.00170238
10193.42800000 -0.01303862
2313.18140000 -0.06518800
650.07779000 -0.22502897
210.06015000 -0.46914571
71.77449800 -0.36865863
S 3
139.32221000 0.10555778
16.00278600 -0.62009544
6.49193530 -0.45397250
S 3
11.91039400 -0.21912727
1.89041050 0.71142009
0.73022776 0.41922483
S 2
1.05860200 0.13928931
0.13009048 -0.58643150
S 1
0.04685301
P 5
852.79139000 -0.00902657
201.06964000 -0.06750984
63.52134500 -0.25902515
22.74864900 -0.50639189
8.34277550 -0.34185211
P 3
4.44760870 -0.32895347
1.68587800 -0.54729942
0.61512086 -0.25001626
P 1
0.12660000
D 4
26.53246900 -0.06447590
7.12589450 -0.28236592
2.15476730 -0.49565362
0.56885998 -0.48065195
D 1
0.09700000
Ni DZVP DGauss4.0
10 shells
S 6
72509.04200000 -0.00172075
10879.17600000 -0.01316375
2471.64600000 -0.06565671
695.82606000 -0.22590269
225.37504000 -0.46891569
77.24015800 -0.36728407
S 3
150.36412000 0.10612155
17.33109200 -0.62289972
7.04885550 -0.45126310
S 3
13.00639600 -0.21955898
2.06828210 0.71117415
0.79634338 0.41996867
S 2
1.14076120 0.13450418
0.13649558 -0.57911795
S 1
0.04864015
P 5
925.37823000 0.00898080
218.37918000 0.06725683
69.07589400 0.25871992
24.79418600 0.50670798
9.11772700 0.34125309
P 3
4.88655560 0.33026536
1.85205680 0.54657530
0.67489048 0.24968217
P 1
0.13510000
D 4
29.22965900 -0.06539529
7.87891450 -0.28601297
2.38611600 -0.49715644
0.62824374 -0.47563686
D 1
0.10400000
Cu DZVP DGauss4.0
10 shells
S 6
80289.62000000 -0.00165622
12027.33800000 -0.01270925
2724.25750000 -0.06385176
763.56173000 -0.22211535
246.06459000 -0.46860492
83.86836300 -0.37337930
S 3
161.79726000 0.10667589
18.72537500 -0.62459431
7.63641650 -0.44967238
S 3
14.15082900 -0.21980770
2.25283040 0.71087602
0.86448861 0.42065715
S 2
1.22309630 0.13031688
0.14297710 -0.57086009
S 1
0.05046034
P 5
1002.97450000 0.00891431
236.62530000 0.06697043
74.89232100 0.25841474
26.93125200 0.50706202
9.92677590 0.34075115
P 3
5.34466480 0.33137451
2.02474800 0.54598708
0.73663308 0.24947671
P 1
0.14100000
D 4
31.81266700 -0.06688914
8.60587160 -0.29074008
2.60934110 -0.49841945
0.68521349 -0.46972514
D 1
0.11000000
Zn DZVP DGauss4.0
10 shells
S 6
82904.22000000 -0.00173132
12444.23200000 -0.01323284
2829.85290000 -0.06589008
797.89288000 -0.22619884
259.06473000 -0.46839115
89.07951200 -0.36691557
S 3
173.68172000 -0.10716236
20.16649700 0.62649824
8.24708190 0.44782060
S 3
15.31658400 -0.22123747
2.45574930 0.70919114
0.95487774 0.42241465
S 2
1.41000340 -0.14046519
0.16934407 0.60127450
S 1
0.05922100
P 5
1085.17850000 0.00882603
256.18093000 0.06644549
81.14025300 0.25742462
29.22252000 0.50714550
10.79369500 0.34143564
P 3
5.84129040 0.33121254
2.22636600 0.54637606
0.82116401 0.24681443
P 1
0.16900000
D 4
38.09346700 -0.06069664
10.42375600 -0.27605004
3.25325210 -0.49826379
0.90975287 -0.46898980
D 1
0.17200000
Ga DZVP DGauss4.0
11 shells
S 6
88374.04500000 0.00173581
13268.90500000 0.01326053
3018.79410000 0.06597594
851.78841000 0.22626583
276.87619000 0.46810109
95.34532400 0.36688218
S 3
185.96030000 -0.10764533
21.67074900 0.62772653
8.88938940 0.44663790
S 3
16.53362600 0.22265954
2.66660230 -0.70817740
1.05154140 -0.42338458
S 2
1.56254650 -0.15772527
0.20761147 0.63911785
S 1
0.07354389
P 5
1163.19550000 -0.00884074
274.89727000 -0.06650623
87.25598900 -0.25736021
31.53486400 -0.50652975
11.70061100 -0.34114499
P 3
6.38766730 -0.32781640
2.46670220 -0.54244222
0.93619401 -0.25055938
P 2
0.38127270 -0.21248639
0.12550959 -0.55175482
P 1
0.04107166
D 4
38.05827200 -0.07003584
10.36152200 -0.30525740
3.16035230 -0.51672604
0.84771945 -0.42780520
D 1
0.16200000
Ge DZVP DGauss4.0
11 shells
S 6
100666.23000000 -0.00160058
15061.97300000 -0.01230941
3404.19460000 -0.06220617
951.21698000 -0.21834364
305.64810000 -0.46753751
103.88138000 -0.37971324
S 3
198.54803000 -0.10816694
23.26486500 0.62661300
9.58350040 0.44778998
S 3
17.78910200 -0.22474438
2.88957350 0.70960977
1.16092590 0.42198273
S 2
1.78408380 -0.17767657
0.25387404 0.66761280
S 1
0.09219809
P 5
1316.93060000 0.00804888
310.76532000 0.06160663
98.04171600 0.24688944
35.14999100 0.50664835
12.94924700 0.35571048
P 3
6.94761470 0.32776485
2.70378890 0.54289766
1.04848090 0.24668856
P 2
0.44171254 0.25576960
0.16060936 0.53783289
P 1
0.05740758
D 4
43.66375100 0.06646479
11.97921000 0.29829687
3.72278640 0.52032598
1.04237150 0.42028936
D 1
0.21800000
As DZVP DGauss4.0
11 shells
S 6
107365.86000000 -0.00159572
16064.05300000 -0.01227220
3630.65180000 -0.06203620
1014.52830000 -0.21786565
326.07429000 -0.46721078
110.86519000 -0.38057830
S 3
211.62924000 -0.10860483
24.88731200 0.62711795
10.28619000 0.44730107
S 3
19.09051400 -0.22701131
3.12028380 0.71378232
1.27513510 0.41802476
S 2
2.02023070 -0.19448639
0.30320856 0.68715012
S 1
0.11132560
P 5
1416.24090000 0.00795613
334.27920000 0.06103729
105.52400000 0.24549262
37.88714000 0.50625538
13.98761200 0.35733748
P 3
7.52934580 -0.32758036
2.96102690 -0.54296514
1.17062320 -0.24337570
P 2
0.19623058 -0.54879515
0.52522095 -0.27959734
P 1
0.07047475
D 4
49.42882000 0.06367440
13.64811400 0.29272502
4.30529590 0.52334169
1.24664460 0.41420438
D 1
0.27300000
Se DZVP DGauss4.0
11 shells
S 6
114288.76000000 -0.00159104
17099.74000000 -0.01223620
3864.67620000 -0.06187227
1079.95320000 -0.21740275
347.18530000 -0.46689167
118.08358000 -0.38142019
S 3
225.12776000 -0.10902018
26.56506800 0.62756293
11.01558300 0.44686605
S 3
20.43701600 -0.22942094
3.36049730 0.71970399
1.39405050 0.41254176
S 2
2.26452780 -0.20832194
0.35443571 0.70415153
S 1
0.13190644
P 5
1519.28300000 0.00786848
358.72461000 0.06048662
113.31008000 0.24410706
40.73758100 0.50586028
15.06974600 0.35897367
P 3
8.12948940 0.32820518
3.22743270 0.54386747
1.29509820 0.23880119
P 2
0.61261977 0.30877928
0.22722674 0.54470871
P 1
0.08062477
D 4
55.37210800 0.06143615
15.37296300 0.28821940
4.90922880 0.52597966
1.46024160 0.40904994
D 1
0.32100000
Br DZVP DGauss4.0
11 shells
S 6
115354.10000000 0.00168938
17308.39000000 0.01292185
3932.85340000 0.06455661
1107.77230000 0.22287210
359.63336000 0.46683365
123.69988000 0.37268697
S 3
239.12180000 0.10936399
28.26812700 -0.62943771
11.75056600 -0.44498708
S 3
21.82996400 0.23187339
3.60882570 -0.72724571
1.51648650 -0.40558656
S 2
2.52093670 0.22026256
0.40934146 -0.71631213
S 1
0.15309526
P 5
1580.37390000 0.00817572
373.09755000 0.06255250
118.35233000 0.24847446
42.85895500 0.50541372
15.97787400 0.35234428
P 3
8.75332750 0.32835036
3.51603350 0.54379910
1.43073780 0.23578590
P 2
0.70915076 -0.32441623
0.26568349 -0.53954163
P 1
0.09439950
D 4
61.51441400 0.05957768
17.16198300 0.28437807
5.53847060 0.52818558
1.68481660 0.40477237
D 1
0.36200000
Kr DZVP DGauss4.0
11 shells
S 6
121095.87000000 -0.00170621
18179.49900000 -0.01303719
4135.02440000 -0.06499149
1166.56060000 -0.22366779
379.52584000 -0.46658390
130.87605000 -0.37150060
S 3
253.48193000 0.10972648
30.04623200 -0.63018005
12.52578900 -0.44424484
S 3
23.26909800 -0.23436072
3.86788750 0.73518935
1.64368020 0.39837979
S 2
2.79045650 0.23057668
0.46764855 -0.72494652
S 1
0.17508989
P 5
1659.88440000 -0.00831948
392.52006000 -0.06339406
124.89496000 -0.25001951
45.42858900 -0.50492661
17.01620900 -0.34979567
P 3
9.39873930 -0.32901416
3.81506190 -0.54381782
1.57176670 -0.23245679
P 2
0.81017450 0.33733383
0.30647467 0.53529313
P 1
0.10935396
D 4
67.81939900 0.05807190
19.00354100 0.28127746
6.18903150 0.53010521
1.91929950 0.40085328
D 1
0.40200000
Rb DZVP DGauss4.0
13 shells
S 6
131515.06000000 -0.00164993
19719.21700000 -0.01263719
4474.30400000 -0.06338424
1257.75080000 -0.22010846
139.81533000 -0.37747997
407.51700000 -0.46593215
S 3
267.84558000 0.11022853
32.00259900 -0.62605580
13.41194600 -0.44841621
S 3
24.68546100 -0.23786791
4.17669120 0.73124139
1.80933560 0.40378989
S 3
3.03795360 0.24708081
0.54666656 -0.72794531
0.22100436 -0.41950152
S 2
0.30079901 -0.14763915
0.03774793 0.76435708
S 1
0.01598400
P 5
1813.89280000 0.00791104
428.15812000 0.06090813
135.84109000 0.24442326
49.25288200 0.50442214
18.40875300 0.35775045
P 3
10.10238300 0.32762152
4.15214220 0.54185074
1.74137790 0.23299814
P 2
0.94123369 -0.34597006
0.37909037 -0.54081540
P 1
0.14350018
P 1
0.03580000
D 5
130.85515000 0.02027372
37.95294400 0.12666242
13.46733800 0.35776857
4.94247520 0.49204493
1.70833140 0.27985076
D 1
0.06000000
Sr DZVP DGauss4.0
14 shells
S 6
139600.84000000 -0.00163783
20926.65900000 -0.01254988
4746.22760000 -0.06302377
1333.31110000 -0.21929393
431.68069000 -0.46579144
148.00238000 -0.37876578
S 3
283.06519000 -0.11056330
33.89344500 0.62673295
14.24983300 0.44769675
S 3
26.23897900 -0.24018346
4.45407780 0.74071444
1.94837340 0.39499938
S 3
3.31181170 -0.26237863
0.62127798 0.75298030
0.26072109 0.40203210
S 2
0.39263117 -0.17315449
0.05652421 0.74828075
S 1
0.02373957
P 5
1927.61250000 0.00785388
455.11466000 0.06056191
144.47812000 0.24348583
52.46280200 0.50396506
19.65178500 0.35888527
P 3
10.77580000 -0.33047704
4.46204210 -0.54191466
1.89430820 -0.22773868
P 2
1.05242250 0.37238697
0.44024904 0.53487950
P 1
0.17565030
P 1
0.04630000
D 5
143.12708000 0.01965120
41.62180400 0.12414182
14.83673500 0.35542701
5.49566550 0.49384185
1.93027760 0.27742543
D 3
0.91409507 -0.21602490
0.34593786 -0.27058493
0.12241883 -0.51606138
D 1
0.07800000
Y DZVP DGauss4.0
14 shells
S 6
147196.99000000 0.00163637
22066.57400000 0.01253717
5005.38940000 0.06295515
1406.38600000 0.21906558
455.53662000 0.46550185
156.28319000 0.37925046
S 3
298.95115000 0.11080655
35.78158500 -0.62937996
15.07100000 -0.44499432
S 3
27.84173800 0.24233883
4.73244060 -0.75309832
2.08408200 -0.38329469
S 3
3.62851340 0.27254801
0.69598988 -0.76602649
0.29185788 -0.39521020
S 2
0.42479369 0.18473829
0.06432540 -0.76524647
S 1
0.02596903
P 5
2045.56140000 -0.00779634
483.06531000 -0.06019973
153.45325000 -0.24248552
55.79203500 -0.50361483
20.93487500 -0.36004743
P 3
11.44753100 -0.33522336
4.76026960 -0.54332779
2.03958490 -0.21950767
P 2
1.18152980 -0.38298970
0.49856174 -0.52926416
P 1
0.20057946
P 1
0.05350000
D 5
163.47263000 0.01747849
47.64534400 0.11390841
17.06563500 0.34044507
6.39887150 0.49576763
2.30072060 0.29384986
D 3
1.50229570 0.19480335
0.45494000 0.47826094
0.12656146 0.57108445
D 1
0.02850000
Zr DZVP DGauss4.0
14 shells
S 6
154759.61000000 0.00163802
23203.44800000 0.01254619
5264.80420000 0.06297205
1479.97130000 0.21899162
479.71858000 0.46524233
164.71597000 0.37945770
S 3
314.93173000 0.11113466
37.80598700 -0.62929348
15.97023400 -0.44508230
S 3
29.46276600 0.24483394
5.03790260 -0.76072426
2.23582090 -0.37673394
S 3
3.94152210 -0.28196391
0.77735416 0.77376575
0.32766994 0.39367403
S 2
0.47665334 -0.18520305
0.07420467 0.74448719
S 1
0.02936769
P 5
2177.79450000 -0.00767915
514.19091000 -0.05947827
163.31121000 -0.24073036
59.39459000 -0.50320792
22.30765600 -0.36239511
P 3
12.17466600 -0.33741394
5.09742090 -0.54336429
2.20523200 -0.21533073
P 2
1.31250440 -0.39460158
0.55904420 -0.52429790
P 1
0.22701453
P 1
0.05960000
D 5
179.91428000 0.01655918
52.51868700 0.10970423
18.87025400 0.33469946
7.12777470 0.49743769
2.59548450 0.29760565
D 3
1.76629550 -0.20674698
0.55271310 -0.49562323
0.15940008 -0.53520374
D 1
0.03520000
Nb DZVP DGauss4.0
14 shells
S 6
161518.44000000 0.00165192
24228.12500000 0.01264131
5502.18400000 0.06333132
1548.80330000 0.21964904
502.95061000 0.46501907
173.06900000 0.37849351
S 3
331.47133000 -0.11140846
39.85041400 0.63032241
16.87194700 0.44403671
S 3
31.14005100 0.24713791
5.34781170 -0.76999478
2.38611710 -0.36848208
S 3
4.27129240 -0.28955121
0.86010710 0.78093936
0.36298836 0.39166097
S 2
0.53373305 0.18680772
0.08284851 -0.72514562
S 1
0.03221345
P 5
2299.55780000 -0.00764976
543.12805000 -0.05928459
172.64752000 -0.24012407
62.88070000 -0.50286278
23.66290700 -0.36303494
P 3
12.91742300 -0.33996314
5.44252300 -0.54340973
2.37456510 -0.21094618
P 2
1.45169140 -0.40216289
0.62284850 -0.52021126
P 1
0.25425670
P 1
0.06490000
D 5
194.69324000 0.01611906
56.94875000 0.10768994
20.54099500 0.33177669
7.81935620 0.49793791
2.88433990 0.29792097
D 3
2.03303600 -0.21538579
0.65209329 -0.50627150
0.19238667 -0.51085218
D 1
0.04170000
Mo DZVP DGauss4.0
14 shells
S 6
170343.94000000 -0.00164234
25548.85900000 -0.01257103
5800.48870000 -0.06303606
1632.07850000 -0.21893678
529.78964000 -0.46475199
182.22550000 -0.37972611
S 3
348.33319000 0.11170181
41.97860300 -0.63043445
17.81851700 -0.44392426
S 3
32.85854300 -0.24945020
5.67184380 0.77815758
2.54296260 0.36142869
S 3
4.61214840 0.29592072
0.94651162 -0.78503062
0.39941416 -0.39216298
S 2
0.58733550 -0.18498946
0.09093843 0.70542662
S 1
0.03475313
P 5
2428.04200000 0.00760409
573.59779000 0.05899758
182.42914000 0.23933602
66.51764700 0.50252543
25.07187400 0.36396966
P 3
13.67903000 -0.34271097
5.79586460 -0.54347498
2.54769630 -0.20650347
P 2
1.59626890 0.40849061
0.68782000 0.51685536
P 1
0.28147023
P 1
0.06970000
D 5
211.04075000 -0.01557090
61.82259100 -0.10513944
22.36574800 -0.32805757
8.56872670 -0.49873004
3.19400650 -0.29980074
D 3
2.30404010 -0.22243021
0.75354227 -0.51335614
0.22590200 -0.49278117
D 1
0.04820000
Tc DZVP DGauss4.0
14 shells
S 6
179686.19000000 -0.00163021
26943.26300000 -0.01248390
6114.30290000 -0.06267659
1719.28350000 -0.21809349
557.74914000 -0.46449362
191.70466000 -0.38115959
S 3
365.60662000 0.11199611
44.18232100 -0.63013750
18.80250300 -0.44423138
S 3
34.62194100 -0.25167211
6.00807990 0.78536699
2.70512620 0.35534386
S 3
4.96301430 0.30124059
1.03565130 -0.78669859
0.43715541 -0.39442380
S 2
0.64301250 -0.17817231
0.09800661 0.67576943
S 1
0.03721641
P 5
2561.00520000 0.00759742
604.85698000 0.05821900
192.81618000 0.24019944
69.51824000 0.50846894
26.21057500 0.35773998
P 3
107.08955000 -0.02379324
12.23761300 0.49521798
4.49121180 0.58125427
P 2
1.84840300 -0.38179622
0.77112824 -0.54360581
P 1
0.31068709
P 1
0.07650000
D 5
228.83732000 -0.01496569
67.16576600 -0.10206897
24.37622000 -0.32311627
9.39361480 -0.49936459
3.53472280 -0.30381080
D 3
2.65249860 -0.22115623
0.89490988 -0.51069898
0.27688701 -0.48757962
D 1
0.06460000
Ru DZVP DGauss4.0
14 shells
S 6
88363.70000000 -0.00162831
28246.15400000 -0.01246799
6410.45580000 -0.06259880
1802.76960000 -0.21784815
584.99810000 -0.46426623
201.14280000 -0.38163519
S 3
383.36292000 -0.11225130
46.40909900 0.63063007
19.79243600 0.44373509
S 3
36.43717600 -0.25381605
6.35162270 0.79359270
2.86751190 0.34823814
S 3
5.33114150 0.30560417
1.12727160 -0.78808340
0.47577665 -0.39627284
S 2
0.70971613 0.17436609
0.10185847 -0.66660107
S 1
0.03836272
P 5
2680.74990000 -0.00763188
633.20760000 -0.05848761
201.99995000 -0.24094528
72.96513700 -0.50838156
27.59114200 -0.35640229
P 3
112.37554000 0.02395375
12.97049400 -0.49591818
4.80004260 -0.57958460
P 2
2.00228240 0.39094786
0.83448037 0.53994331
P 1
0.33682386
P 1
0.08200000
D 5
244.46943000 -0.01475643
71.82758100 -0.10124693
26.13545500 -0.32211649
10.13205300 -0.49925979
3.85360720 -0.30267707
D 3
2.98509990 0.22214274
1.02875130 0.50996123
0.32463848 0.48174614
D 1
0.07870000
Rh DZVP DGauss4.0
14 shells
S 6
194399.54000000 -0.00165572
29173.20200000 -0.01265920
6630.91150000 -0.06334160
1869.11580000 -0.21933288
608.35128000 -0.46413470
209.92021000 -0.37931386
S 3
401.64960000 -0.11246413
48.65711600 0.63202216
20.78386000 0.44233073
S 3
38.30187200 -0.25584840
6.70346620 0.80201830
3.03136470 0.34090332
S 3
5.71425940 0.30907202
1.21968480 -0.79137801
0.51315445 -0.39568215
S 2
0.77922844 0.17310665
0.10527617 -0.65524292
S 1
0.03941740
P 5
2807.51950000 -0.00764447
663.57601000 -0.05852840
211.94292000 -0.24092563
76.67761700 -0.50812328
29.06029800 -0.35620857
P 3
117.86437000 0.02412407
13.71922500 -0.49692909
5.11613930 -0.57769921
P 2
2.16362680 0.39793947
0.90177592 0.53619141
P 1
0.36471451
P 1
0.08820000
D 5
263.35664000 -0.01426863
77.38864000 -0.09902179
28.19765000 -0.31900268
10.97668700 -0.49992669
4.20680870 -0.30469894
D 3
3.33227140 0.22214711
1.16721760 0.50960831
0.37332668 0.47790615
D 1
0.09240000
Pd DZVP DGauss4.0
14 shells
S 6
207193.10000000 0.00161659
31063.77200000 0.01238216
7047.74950000 0.06223230
1981.20010000 0.21692187
642.75338000 0.46381874
220.95334000 0.38327711
S 3
420.08860000 0.11274461
51.04383900 -0.63118577
21.86011700 -0.44318191
S 3
40.20133600 0.25796900
7.07600110 -0.80795258
3.20869310 -0.33617302
S 3
6.10419670 -0.31233861
1.31792490 0.79114633
0.55345369 0.39862190
S 2
0.82336027 -0.16230367
0.10882257 0.64480495
S 1
0.04012675
P 5
2972.42140000 -0.00750908
702.11490000 -0.05770113
224.06464000 -0.23901532
81.02367800 -0.50764660
30.72530500 -0.35898041
P 3
123.25971000 0.02423584
14.51192800 -0.49683313
5.44882860 -0.57700637
P 2
2.33229490 0.40367943
0.97112588 0.53336479
P 1
0.39282893
P 1
0.09040000
D 5
282.67187000 0.01383088
83.16509800 0.09683267
30.35853800 0.31556612
11.86274800 0.50070916
4.57100130 0.30724514
D 3
3.59365150 0.23146027
1.25997260 0.51503040
0.40041961 0.46550960
D 1
0.09520000
Ag DZVP DGauss4.0
14 shells
S 6
215086.06000000 -0.00162820
32258.58800000 -0.01246207
7324.36440000 -0.06253392
2061.31010000 -0.21748463
669.74756000 -0.46366479
230.64332000 -0.38243116
S 3
439.15415000 0.11295708
53.42193900 -0.63200984
22.91685100 -0.44235419
S 3
42.15640600 -0.25990666
7.45258920 0.81502609
3.38347380 0.33020848
S 3
6.51203040 0.31484731
1.41646390 -0.79277253
0.59312075 -0.39906820
S 2
0.89276310 -0.16100013
0.11075096 0.64155707
S 1
0.04064755
P 5
3110.45820000 0.00750539
735.04937000 0.05765115
234.78029000 0.23881603
85.00222500 0.50739842
32.29478700 0.35908473
P 3
128.99157000 -0.02439551
15.30321300 0.49789266
5.78359000 0.57521855
P 2
2.50525600 -0.40911226
1.04232560 -0.53032566
P 1
0.42178771
P 1
0.09860000
D 5
310.27356000 -0.01280804
91.14433800 -0.09178171
33.21961700 -0.30792961
12.98314800 -0.50269522
5.01375660 -0.31585623
D 3
3.97898030 0.22894085
1.42204070 0.51065955
0.46260392 0.46606274
D 1
0.11620000
Cd DZVP DGauss4.0
14 shells
S 6
225379.46000000 0.00161937
33798.15800000 0.01239765
7671.64190000 0.06226561
2158.12710000 0.21683283
700.93157000 0.46341487
241.26502000 0.38357135
S 3
458.53463000 0.11319402
55.89407700 -0.63183819
24.03144200 -0.44252072
S 3
44.14981400 0.26190175
7.84985180 -0.81975649
3.57394040 -0.32664514
S 3
6.91484810 -0.31930359
1.52699530 0.79084491
0.64915301 0.40368593
S 2
0.97963685 -0.16898894
0.13500069 0.63925614
S 1
0.04921930
P 5
3286.54910000 -0.00737072
776.72654000 -0.05672583
248.06988000 -0.23638252
89.77214300 -0.50667756
34.11290200 -0.36269489
P 3
134.66571000 0.02451679
16.14285500 -0.49764827
6.14018790 -0.57472799
P 2
2.69031120 0.41315046
1.12636010 0.52994285
P 1
0.46189701
P 1
0.11240000
D 5
323.87850000 0.01303333
95.51482000 0.09261471
35.01335400 0.30850421
13.78705700 0.50113720
5.38572960 0.31328796
D 3
4.45921750 0.22298322
1.63783560 0.51181750
0.55511581 0.45882055
D 1
0.14780000
In DZVP DGauss4.0
14 shells
S 6
235861.12000000 -0.00161143
35365.28300000 -0.01233986
8025.25890000 -0.06202380
2256.76790000 -0.21624065
732.73538000 -0.46316737
252.11518000 -0.38461924
S 3
478.37678000 -0.11341491
58.40865200 0.63198634
25.16607200 0.44235818
S 3
46.20629700 -0.26374624
8.25219320 0.82570026
3.76163410 0.32178739
S 3
7.33772530 0.32327030
1.63800340 -0.79130409
0.70771277 -0.40529346
S 2
1.07961880 0.19167566
0.16346497 -0.67696904
S 1
0.06086763
P 5
3433.64120000 -0.00736527
811.31519000 -0.05674559
259.14879000 -0.23656627
93.89184300 -0.50642422
35.77110700 -0.36234335
P 3
140.41031000 0.02467219
17.02277900 -0.49653232
6.52928090 -0.57485979
P 3
2.88597930 0.41512220
1.21954380 0.52798923
0.51521361 0.14713516
P 2
0.27325223 -0.23920496
0.09897245 -0.56371240
P 1
0.03513303
D 5
337.48528000 0.01327007
99.57066100 0.09424825
36.59662500 0.31097023
14.49920500 0.50042932
5.69394580 0.30847175
D 3
4.37632230 0.27130868
1.52335700 0.55544819
0.47834557 0.38588028
D 1
0.12700000
Sn DZVP DGauss4.0
14 shells
S 6
245047.36000000 -0.00161615
36750.02600000 -0.01237113
8342.77350000 -0.06213395
2347.47230000 -0.21639771
762.83620000 -0.46297487
262.73793000 -0.38444775
S 3
498.73283000 -0.11360522
60.95045800 0.63271820
26.30561000 0.44160859
S 3
48.30391300 -0.26553586
8.66714370 0.83088965
3.95646920 0.31767240
S 3
7.76814460 -0.32757650
1.75268360 0.79394684
0.77029610 0.40493409
S 2
1.20051550 -0.21484201
0.19470258 0.70261138
S 1
0.07427405
P 5
3581.69690000 -0.00736587
846.74434000 -0.05670966
270.73208000 -0.23633754
98.21837200 -0.50602835
37.49606700 -0.36260458
P 3
146.34338000 0.02481836
17.90996300 -0.49619259
6.91641320 -0.57442559
P 3
3.08060130 0.41930376
1.31196840 0.52890387
0.55868589 0.13917010
P 2
0.30090372 -0.29992497
0.11542733 -0.56151552
P 1
0.04340329
D 5
354.24033000 -0.01329816
104.71075000 -0.09432703
38.60672100 -0.31107815
15.37179000 -0.49958393
6.09218330 -0.30691381
D 3
4.84719880 -0.26645583
1.72875630 -0.55816141
0.56542826 -0.37615915
D 1
0.15400000
Sb DZVP DGauss4.0
14 shells
S 6
256073.33000000 0.00160783
38397.81700000 0.01231082
8714.34150000 0.06188217
2451.05140000 0.21578086
796.19247000 0.46274029
274.09077000 0.38552503
S 3
519.32174000 -0.11382726
63.60106500 0.63233446
27.51096500 0.44198745
S 3
50.44497400 -0.26733141
9.09715550 0.83517076
4.16049150 0.31448692
S 3
8.20927740 0.33195847
1.87050870 -0.79852197
0.83479067 -0.40279372
S 2
1.32617410 -0.23424287
0.22737369 0.72142251
S 1
0.08777690
P 5
3762.05370000 0.00727348
889.08808000 0.05612611
284.15403000 0.23492954
103.07294000 0.50553880
39.38422200 0.36468550
P 3
152.31598000 0.02495555
18.83057100 -0.49546160
7.31826960 -0.57443569
P 3
3.28440800 -0.42284120
1.41139340 -0.52859778
0.60814563 -0.13314468
P 2
0.34968178 -0.32125217
0.13927798 -0.55340509
P 1
0.05402621
D 5
381.57661000 0.01264006
112.70694000 0.09101246
41.53102700 0.30606042
16.54610900 0.50078233
6.57750210 0.31232278
D 3
5.32295220 0.26280884
1.93796680 0.56021199
0.65518290 0.36820195
D 1
0.18200000
Te DZVP DGauss4.0
14 shells
S 6
265467.04000000 -0.00161372
39815.85700000 -0.01235016
9040.22220000 -0.06202544
2544.44690000 -0.21600781
827.31644000 -0.46256155
285.11675000 -0.38523611
S 3
540.45125000 0.11401635
66.27054800 -0.63271324
28.71637800 -0.44159603
S 3
52.63758800 0.26903762
9.53659520 -0.83962249
4.36728650 -0.31108855
S 3
8.66198540 -0.33633936
1.99155480 0.80481053
0.90078497 0.39905754
S 2
1.45509120 0.24955121
0.26021484 -0.73869601
S 1
0.10190784
P 5
3950.21790000 -0.00717368
933.93266000 -0.05540982
298.49500000 -0.23303183
108.24180000 -0.50490130
41.37776300 -0.36751165
P 3
158.46596000 -0.02509890
19.77174500 0.49491002
7.73011770 0.57431775
P 3
3.49381560 0.42660048
1.51529950 0.52769614
0.65961697 0.12771852
P 2
0.40644182 0.33878266
0.16253451 0.54186238
P 1
0.06224563
D 5
405.16882000 -0.01231973
119.78244000 -0.08928467
44.18133100 -0.30344282
17.63609800 -0.50124302
7.04416160 -0.31446612
D 3
5.82146680 -0.25862910
2.15795600 -0.56221190
0.74877360 -0.36252214
D 1
0.21200000
I DZVP DGauss4.0
14 shells
S 6
274845.46000000 -0.00162074
41233.18800000 -0.01239758
9366.73330000 -0.06220073
2638.40810000 -0.21629376
858.77440000 -0.46239490
296.30252000 -0.38484167
S 3
561.83722000 0.11422843
69.04014600 -0.63229093
29.98063500 -0.44201788
S 3
54.86968400 -0.27079861
9.99545850 0.84264721
4.58886780 0.30916571
S 3
9.12082560 -0.34102235
2.11967870 0.81006498
0.97089255 0.39675369
S 2
1.58799650 0.26297110
0.29533559 -0.75104120
S 1
0.11640157
P 5
4089.45540000 -0.00723655
967.03359000 -0.05583904
309.44213000 -0.23402424
112.45886000 -0.50470181
43.11859000 -0.36596334
P 3
164.64620000 -0.02523304
20.73658300 0.49441915
8.15583040 0.57414619
P 3
3.71048720 0.42999553
1.62499900 0.52623712
0.71462156 0.12340625
P 2
0.46281925 0.35372508
0.18643116 0.53558305
P 1
0.07148348
D 5
417.50324000 -0.01272515
123.61483000 -0.09152118
45.77903900 -0.30709885
18.39166300 -0.49963975
7.42179320 -0.30830664
D 3
6.27385860 -0.25930054
2.35941460 -0.56507649
0.83779660 -0.35236938
D 1
0.24400000
Xe DZVP DGauss4.0
14 shells
S 6
287346.87000000 0.00160708
43095.30100000 0.01230012
9784.12850000 0.06180248
2753.63840000 0.21538809
895.43918000 0.46214848
308.62368000 0.38639706
S 3
583.95609000 -0.11438459
71.78511000 0.63322534
31.21570400 0.44105870
S 3
57.17189000 -0.27228310
10.45042100 0.84784922
4.79634320 0.30490358
S 3
9.60140440 -0.34504855
2.24514470 0.81961899
1.03824270 0.38963108
S 2
1.72612860 0.27454001
0.33198921 -0.76094754
S 1
0.13115156
P 5
4259.57200000 0.00721615
1007.47600000 0.05568174
322.55731000 0.23357221
117.30657000 0.50440394
45.04384900 0.36652762
P 3
171.16083000 -0.02539229
21.71036300 0.49445314
8.58627200 0.57350994
P 3
3.92782090 -0.43476892
1.73472550 -0.52419631
0.76938129 -0.11848078
P 2
0.52176710 0.36394883
0.21238857 0.53025107
P 1
0.08178085
D 5
443.54520000 -0.01232776
131.56120000 -0.08916265
19.66012300 -0.49984015
48.81639500 -0.30254279
7.95644190 -0.31340447
D 3
6.82453850 -0.25375492
2.60497700 -0.56607077
0.94221918 -0.35110776
D 1
0.27500000
#
#
# DZVP2
# Atomic Orbital
# Gaussian Basis Sets
#
#
H DZVP2 DGauss4.0
3 shells
S 4
50.99917800 0.00966048
7.48321810 0.07372886
1.77746760 0.29585808
0.51932952 0.71590532
S 1
0.15411000
P 1
0.75000000
He DZVP2 DGauss4.0
3 shells
S 5
221.38803000 0.00274910
33.26196600 0.02086577
7.56165490 0.09705884
2.08559900 0.28072885
0.61433916 0.47422183
S 1
0.18292120
P 1
1.10000000
Li DZVP2 DGauss4.0
5 shells
S 7
1455.81970000 -0.00077222
214.45374000 -0.00611309
48.17779100 -0.03137501
13.50569700 -0.11606760
4.28661980 -0.29339132
1.44532450 -0.45752192
0.48590636 -0.26240745
S 2
0.83473706 0.07514557
0.06768055 -0.65259490
S 1
0.02544591
P 1
0.07730000
D 1
0.12200000
Be DZVP2 DGauss4.0
5 shells
S 7
2692.37950000 0.00075062
403.72786000 0.00580462
91.69794500 0.02957658
25.81860300 0.11098872
8.22949200 0.28955565
2.82668470 0.45777168
0.97589937 0.26699435
S 2
1.95703150 -0.07508010
0.16519789 0.58234850
S 1
0.05515707
P 1
0.16650000
D 1
0.27800000
B DZVP2 DGauss4.0
6 shells
S 7
3862.59880000 0.00084933
581.45071000 0.00650809
133.16963000 0.03263484
37.98787200 0.11914057
12.32784800 0.30309305
4.34496420 0.45122828
1.56373090 0.24491062
S 2
3.49662620 -0.07740175
0.30455235 0.57637194
S 1
0.09623274
P 5
22.25845500 0.00552882
5.05086360 0.03856161
1.48465120 0.14401933
0.49797714 0.34284211
0.17109003 0.46622482
P 1
0.05707438
D 1
0.40000000
C DZVP2 DGauss4.0
6 shells
S 7
5784.15710000 0.00081900
869.30350000 0.00629347
198.51164000 0.03178118
56.42990100 0.11727339
18.28545700 0.30347633
6.44871460 0.45352144
2.34185960 0.24305906
S 2
5.45953280 -0.07780438
0.47819684 0.57149465
S 1
0.14573011
P 5
34.25856300 0.00580429
7.86389540 0.04064034
2.34451930 0.15502192
0.79617152 0.35314444
0.27268043 0.45500624
P 1
0.08926046
D 1
0.60000000
N DZVP2 DGauss4.0
6 shells
S 7
8104.17610000 0.00079692
1217.31380000 0.00612890
277.73993000 0.03104708
78.84759800 0.11536815
25.53716100 0.30257378
9.00457110 0.45579130
3.28352780 0.24302081
S 2
7.84935730 -0.07763642
0.68622393 0.56798146
S 1
0.20350261
P 5
49.01460800 -0.00590065
11.31667100 -0.04164442
3.40340530 -0.16102491
1.16111070 -0.35835377
0.39533576 -0.44884150
P 1
0.12689806
D 1
0.70000000
O DZVP2 DGauss4.0
6 shells
S 7
10814.40200000 0.00078094
1623.75320000 0.00601022
370.18274000 0.03052218
104.97475000 0.11400891
33.98442200 0.30195736
11.98431200 0.45711074
4.38597040 0.24324783
S 2
10.63003400 -0.07876535
0.93985256 0.57063034
S 1
0.27662127
P 5
61.54421800 0.00662380
14.27619400 0.04646417
4.33176790 0.17442288
1.47660430 0.36661151
0.49598566 0.43693614
P 1
0.15448356
D 1
0.80000000
F DZVP2 DGauss4.0
6 shells
S 7
13652.10100000 0.00078732
2050.28700000 0.00605499
467.68712000 0.03072890
132.76350000 0.11464528
43.07638100 0.30377063
15.22882800 0.45730669
5.60511800 0.23957790
S 2
13.84793600 -0.07903447
1.22668860 0.57084824
S 1
0.35745644
P 5
78.96175200 0.00678268
18.34788000 0.04789760
5.58718880 0.17938411
1.90184740 0.36929885
0.63336518 0.43327799
P 1
0.19334547
D 1
1.00000000
Al DZVP2 DGauss4.0
8 shells
S 7
36088.15200000 0.00059758
5334.36200000 0.00470906
1199.08920000 0.02455379
334.07447000 0.09671098
106.12906000 0.27681913
36.88280200 0.46452588
13.33268800 0.28140029
S 3
30.15812800 0.08777144
2.97327740 -0.57150003
1.01638120 -0.50668803
S 2
1.49076120 0.13403968
0.16935721 -0.66554911
S 1
0.06178970
P 6
286.95815000 0.00351847
66.16730800 0.02833545
20.32179500 0.12620279
7.08582350 0.32838695
2.52221040 0.47129213
0.86306862 0.27335180
P 2
0.37612547 0.20315746
0.12662863 0.54380684
P 1
0.04268430
D 1
0.30000000
Si DZVP2 DGauss4.0
8 shells
S 7
42393.92700000 -0.00058953
6264.11290000 -0.00464833
1407.85520000 -0.02424697
392.20396000 -0.09567861
124.62688000 -0.27481677
43.36724800 -0.46402382
15.71023700 -0.28471222
S 3
35.22356900 0.09008524
3.55172360 -0.57645254
1.25288180 -0.50029723
S 2
1.94520470 -0.15076395
0.23685472 0.67463270
S 1
0.08592426
P 6
368.52147000 0.00314458
83.65581300 0.02624468
25.65768500 0.11962794
8.99255640 0.32097049
3.24806860 0.47502367
1.13807290 0.27740664
P 2
0.52840944 0.22910929
0.18313368 0.54832587
P 1
0.06255501
D 1
0.45000000
P DZVP2 DGauss4.0
8 shells
S 7
48863.35400000 -0.00058648
7253.04570000 -0.00460075
1632.60220000 -0.02398639
454.98230000 -0.09478644
144.62260000 -0.27307686
50.38272300 -0.46356646
18.28669000 -0.28758134
S 3
40.71252000 0.09210099
4.18001890 -0.58204854
1.51111730 -0.49372728
S 2
2.44424650 -0.16314314
0.31164179 0.67910500
S 1
0.11201192
P 6
435.29457000 -0.00306349
101.35449000 -0.02486739
31.41165900 -0.11471122
11.07597700 -0.31530502
4.04618090 -0.47792107
1.44238140 -0.28001610
P 2
0.70023076 -0.24842202
0.24481073 -0.55487665
P 1
0.08298959
D 1
0.55000000
S DZVP2 DGauss4.0
8 shells
S 7
56415.58000000 -0.00057784
8345.26890000 -0.00455127
1876.30410000 -0.02374723
522.73216000 -0.09398069
166.17491000 -0.27150208
57.94542200 -0.46315380
21.06674500 -0.29019392
S 3
46.61931500 -0.09389006
4.85989100 0.58778923
1.79118190 0.48734861
S 2
2.97659540 0.17317011
0.39422610 -0.68587364
S 1
0.14167322
P 6
520.42034000 -0.00293016
120.42997000 -0.02411008
37.39062400 -0.11217634
13.24845000 -0.31230673
4.88812770 -0.48011094
1.76493200 -0.27939772
P 2
0.88920670 -0.26593078
0.31032832 -0.54484109
P 1
0.10306758
D 1
0.65000000
Cl DZVP2 DGauss4.0
8 shells
S 7
63923.62600000 -0.00057406
9525.98700000 -0.00448515
2146.31160000 -0.02339369
598.02741000 -0.09280495
190.02855000 -0.26931964
66.26196300 -0.46296130
24.09660800 -0.29371228
S 3
52.93325300 0.09547700
5.59230800 -0.59301606
2.09395600 -0.48168964
S 2
3.55768590 -0.18075015
0.48474686 0.68895935
S 1
0.17330463
P 6
583.20115000 -0.00305112
135.44725000 -0.02491212
42.33562500 -0.11471057
15.15427000 -0.31474761
5.68306770 -0.47810116
2.09023900 -0.27176954
P 2
1.09799700 -0.27857900
0.38227607 -0.54518291
P 1
0.12499854
D 1
0.75000000
Ar DZVP2 DGauss4.0
8 shells
S 7
71235.46300000 -0.00057860
10643.43300000 -0.00450440
2402.54480000 -0.02344521
670.38906000 -0.09286031
213.36001000 -0.26919554
74.55808800 -0.46232676
27.19964100 -0.29399691
S 3
59.69619800 0.09685499
6.37035430 -0.59884616
2.41606460 -0.47553975
S 2
4.18650470 -0.18646477
0.58305011 0.69021702
S 1
0.20700694
P 6
699.42564000 0.00277688
163.58304000 0.02270692
51.14601600 0.10738371
18.25605800 0.30607003
6.84150560 0.48295778
2.51825460 0.28163443
P 2
1.32563520 0.28850042
0.46219470 0.54346877
P 1
0.15037116
D 1
0.85000000
Sc DZVP2 DGauss4.0
11 shells
S 6
40355.90900000 0.00173331
6050.51540000 0.01327886
1372.47650000 0.06630408
385.24704000 0.22810442
124.03194000 0.47136569
42.11942300 0.36337636
S 3
82.15869800 -0.10081755
9.13498380 0.60057601
3.60008560 0.47318604
S 3
6.31097380 0.20966180
0.96549478 -0.70888477
0.37893515 -0.41495890
S 2
0.53398656 -0.15187664
0.07369860 0.70297406
S 1
0.02872046
P 5
483.11966000 0.00927161
113.24773000 0.06863495
35.35725400 0.25997164
12.37920400 0.50433572
4.41037250 0.34958900
P 2
2.22423780 0.31023152
0.83389916 0.55513982
P 1
0.30345079
P 1
0.07650000
D 4
10.66290300 0.06447518
2.71962190 0.26369057
0.76770852 0.47189547
0.18863365 0.54521499
D 1
0.03600000
Ti DZVP2 DGauss4.0
11 shells
S 6
44446.89600000 -0.00172760
6664.41460000 -0.01323294
1511.98650000 -0.06608372
424.55078000 -0.22746908
136.80023000 -0.47087553
46.51453500 -0.36449013
S 3
90.60494200 -0.10181263
10.14685800 0.60429921
4.02771640 0.46944503
S 3
7.12703760 -0.21271456
1.10314030 0.71041177
0.43244951 0.41533071
S 2
0.61557515 -0.15265739
0.08585807 0.66103502
S 1
0.03310329
P 5
537.66903000 0.00920800
126.36414000 0.06818675
39.57137900 0.25913240
13.92175000 0.50463902
4.99168060 0.34877872
P 2
2.54789080 0.31521968
0.95979351 0.55340101
P 1
0.35020635
P 1
0.08550000
D 4
13.52001600 -0.06241371
3.50745230 -0.26480159
1.02209480 -0.47976999
0.26278615 -0.52405575
D 1
0.05100000
V DZVP2 DGauss4.0
11 shells
S 6
49145.25800000 -0.00170486
7366.10090000 -0.01306855
1669.95980000 -0.06540437
468.43959000 -0.22592856
150.82100000 -0.47044029
51.25277600 -0.36702733
S 3
99.48018000 -0.10271694
11.21326400 0.60769802
4.47782520 0.46607312
S 3
7.99133500 -0.21478088
1.24681580 0.71090444
0.48739336 0.41627090
S 2
0.69088903 -0.14902598
0.09698655 0.63308966
S 1
0.03676398
P 5
595.12707000 -0.00915891
140.00397000 -0.06796566
43.94137700 -0.25889917
15.52695200 -0.50501160
5.59921580 -0.34734433
P 2
2.88927230 -0.31914860
1.09088840 -0.55183655
P 1
0.39812973
P 1
0.09510000
D 4
16.22047300 -0.06163865
4.25474240 -0.26686077
1.26177140 -0.48444431
0.33151450 -0.51113551
D 1
0.06400000
Cr DZVP2 DGauss4.0
11 shells
S 6
52778.74500000 0.00173538
7918.30170000 0.01327752
1798.48710000 0.06619055
505.92005000 0.22738481
163.50058000 0.47007283
55.81763400 0.36476534
S 3
108.80412000 0.10351710
12.32738700 -0.61151690
4.94622950 -0.46230659
S 3
8.90204460 0.21619006
1.39669760 -0.71092027
0.54401415 -0.41735879
S 2
0.77736615 0.14687214
0.10703581 -0.61484955
S 1
0.03990767
P 5
661.71204000 -0.00898941
155.31302000 -0.06727679
48.74308000 -0.25797560
17.26608300 -0.50557997
6.25076520 -0.34714143
P 2
3.25048650 -0.32202079
1.22840880 -0.55047775
P 1
0.44784370
P 1
0.10510000
D 4
18.83297300 -0.06170396
4.97912030 -0.27010797
1.49186960 -0.48809885
0.39585125 -0.50111055
D 1
0.07500000
Mn DZVP2 DGauss4.0
11 shells
S 6
58745.69200000 0.00168349
8803.03930000 0.01291031
1994.93300000 0.06472259
559.35363000 0.22426573
180.12270000 0.46969494
61.26213400 0.36980486
S 3
118.52803000 0.10427704
13.50494600 -0.61400012
5.44318340 -0.45989715
S 3
9.85695530 0.21755469
1.55521630 -0.71088593
0.60461780 -0.41837028
S 2
0.86296550 0.14376106
0.11671877 -0.60090083
S 1
0.04285910
P 5
740.92768000 -0.00864199
173.91313000 -0.06522488
54.51849100 -0.25404174
19.30041400 -0.50615193
6.98930980 -0.35142320
P 2
3.63261960 -0.32483587
1.37382970 -0.54964146
P 1
0.50142895
P 1
0.11290000
D 4
21.25795800 0.06302754
5.65799460 0.27540605
1.70294550 0.49168449
0.45188689 0.49148305
D 1
0.08200000
Fe DZVP2 DGauss4.0
11 shells
S 6
61430.22700000 0.00175588
9222.17600000 0.01341692
2097.59690000 0.06669545
591.49040000 0.22820507
191.86062000 0.46944994
65.82632800 0.36355687
S 3
128.74074000 -0.10491683
14.71813300 0.61796194
5.95075430 0.45600933
S 3
10.85987900 0.21849165
1.71944710 -0.71133102
0.66645315 -0.41869468
S 2
0.97547614 -0.14410538
0.12311432 0.59581339
S 1
0.04487950
P 5
780.62030000 -0.00912168
184.00622000 -0.06800399
58.08446700 -0.25976807
20.75979500 -0.50601385
7.59345150 -0.34190824
P 2
4.02791730 -0.32729618
1.52647000 -0.54814998
P 1
0.55737016
P 1
0.12100000
D 4
23.92931600 -0.06349209
6.39990130 -0.27839134
1.93174170 -0.49381955
0.51152789 -0.48626945
D 1
0.09000000
Co DZVP2 DGauss4.0
11 shells
S 6
67981.04200000 -0.00170238
10193.42800000 -0.01303862
2313.18140000 -0.06518800
650.07779000 -0.22502897
210.06015000 -0.46914571
71.77449800 -0.36865863
S 3
139.32221000 0.10555778
16.00278600 -0.62009544
6.49193530 -0.45397250
S 3
11.91039400 -0.21912727
1.89041050 0.71142009
0.73022776 0.41922483
S 2
1.05860200 0.13928931
0.13009048 -0.58643150
S 1
0.04685301
P 5
852.79139000 -0.00902657
201.06964000 -0.06750984
63.52134500 -0.25902515
22.74864900 -0.50639189
8.34277550 -0.34185211
P 2
4.44760870 -0.32895347
1.68587800 -0.54729942
P 1
0.61512086
P 1
0.12660000
D 4
26.53246900 -0.06447590
7.12589450 -0.28236592
2.15476730 -0.49565362
0.56885998 -0.48065195
D 1
0.09700000
Ni DZVP2 DGauss4.0
11 shells
S 6
72509.04200000 -0.00172075
10879.17600000 -0.01316375
2471.64600000 -0.06565671
695.82606000 -0.22590269
225.37504000 -0.46891569
77.24015800 -0.36728407
S 3
150.36412000 0.10612155
17.33109200 -0.62289972
7.04885550 -0.45126310
S 3
13.00639600 -0.21955898
2.06828210 0.71117415
0.79634338 0.41996867
S 2
1.14076120 0.13450418
0.13649558 -0.57911795
S 1
0.04864015
P 5
925.37823000 0.00898080
218.37918000 0.06725683
69.07589400 0.25871992
24.79418600 0.50670798
9.11772700 0.34125309
P 2
4.88655560 0.33026536
1.85205680 0.54657530
P 1
0.67489048
P 1
0.13510000
D 4
29.22965900 -0.06539529
7.87891450 -0.28601297
2.38611600 -0.49715644
0.62824374 -0.47563686
D 1
0.10400000
Cu DZVP2 DGauss4.0
11 shells
S 6
80289.62000000 -0.00165622
12027.33800000 -0.01270925
2724.25750000 -0.06385176
763.56173000 -0.22211535
246.06459000 -0.46860492
83.86836300 -0.37337930
S 3
161.79726000 0.10667589
18.72537500 -0.62459431
7.63641650 -0.44967238
S 3
14.15082900 -0.21980770
2.25283040 0.71087602
0.86448861 0.42065715
S 2
1.22309630 0.13031688
0.14297710 -0.57086009
S 1
0.05046034
P 5
1002.97450000 0.00891431
236.62530000 0.06697043
74.89232100 0.25841474
26.93125200 0.50706202
9.92677590 0.34075115
P 2
5.34466480 0.33137451
2.02474800 0.54598708
P 1
0.73663308
P 1
0.14100000
D 4
31.81266700 -0.06688914
8.60587160 -0.29074008
2.60934110 -0.49841945
0.68521349 -0.46972514
D 1
0.11000000
Zn DZVP2 DGauss4.0
11 shells
S 6
82904.22000000 -0.00173132
12444.23200000 -0.01323284
2829.85290000 -0.06589008
797.89288000 -0.22619884
259.06473000 -0.46839115
89.07951200 -0.36691557
S 3
173.68172000 -0.10716236
20.16649700 0.62649824
8.24708190 0.44782060
S 3
15.31658400 -0.22123747
2.45574930 0.70919114
0.95487774 0.42241465
S 2
1.41000340 -0.14046519
0.16934407 0.60127450
S 1
0.05922100
P 5
1085.17850000 0.00882603
256.18093000 0.06644549
81.14025300 0.25742462
29.22252000 0.50714550
10.79369500 0.34143564
P 2
5.84129040 0.33121254
2.22636600 0.54637606
P 1
0.82116401
P 1
0.16900000
D 4
38.09346700 -0.06069664
10.42375600 -0.27605004
3.25325210 -0.49826379
0.90975287 -0.46898980
D 1
0.17200000
#
#
# TZVP
# Atomic Orbital
# Gaussian Basis Sets
#
#
H TZVP DGauss4.0
4 shells
S 3
50.99917800 0.00966048
7.48321810 0.07372886
1.77746760 0.29585808
S 1
0.51932952
S 1
0.15411000
P 1
0.75000000
C TZVP DGauss4.0
8 shells
S 7
5784.15710000 0.00081900
869.30350000 0.00629347
198.51164000 0.03178118
56.42990100 0.11727339
18.28545700 0.30347633
6.44871460 0.45352144
2.34185960 0.24305906
S 1
5.45953280
S 1
0.47819684
S 1
0.14573011
P 4
34.25856300 0.00580429
7.86389540 0.04064034
2.34451930 0.15502192
0.79617152 0.35314444
P 1
0.27268043
P 1
0.08926046
D 1
0.60000000
N TZVP DGauss4.0
8 shells
S 7
8104.17610000 0.00079692
1217.31380000 0.00612890
277.73993000 0.03104708
78.84759800 0.11536815
25.53716100 0.30257378
9.00457110 0.45579130
3.28352780 0.24302081
S 1
7.84935730
S 1
0.68622393
S 1
0.20350261
P 4
49.01460800 -0.00590065
11.31667100 -0.04164442
3.40340530 -0.16102491
1.16111070 -0.35835377
P 1
0.39533576
P 1
0.12689806
D 1
0.70000000
O TZVP DGauss4.0
8 shells
S 7
10814.40200000 0.00078094
1623.75320000 0.00601022
370.18274000 0.03052218
104.97475000 0.11400891
33.98442200 0.30195736
11.98431200 0.45711074
4.38597040 0.24324783
S 1
10.63003400
S 1
0.93985256
S 1
0.27662127
P 4
61.54421800 0.00662380
14.27619400 0.04646417
4.33176790 0.17442288
1.47660430 0.36661151
P 1
0.49598566
P 1
0.15448356
D 1
0.80000000
F TZVP DGauss4.0
8 shells
S 7
13652.10100000 0.00078732
2050.28700000 0.00605499
467.68712000 0.03072890
132.76350000 0.11464528
43.07638100 0.30377063
15.22882800 0.45730669
5.60511800 0.23957790
S 1
13.84793600
S 1
1.22668860
S 1
0.35745644
P 4
78.96175200 0.00678268
18.34788000 0.04789760
5.58718880 0.17938411
1.90184740 0.36929885
P 1
0.63336518
P 1
0.19334547
D 1
1.00000000
Al TZVP DGauss4.0
10 shells
S 7
36088.15200000 0.00059758
5334.36200000 0.00470906
1199.08920000 0.02455379
334.07447000 0.09671098
106.12906000 0.27681913
36.88280200 0.46452588
13.33268800 0.28140029
S 3
30.15812800 0.08777144
2.97327740 -0.57150003
1.01638120 -0.50668803
S 1
1.49076120
S 1
0.16935721
S 1
0.06178970
P 6
286.95815000 0.00351847
66.16730800 0.02833545
20.32179500 0.12620279
7.08582350 0.32838695
2.52221040 0.47129213
0.86306862 0.27335180
P 1
0.37612547
P 1
0.12662863
P 1
0.04268430
D 1
0.30000000
Si TZVP DGauss4.0
10 shells
S 7
42393.92700000 -0.00058953
6264.11290000 -0.00464833
1407.85520000 -0.02424697
392.20396000 -0.09567861
124.62688000 -0.27481677
43.36724800 -0.46402382
15.71023700 -0.28471222
S 3
35.22356900 0.09008524
3.55172360 -0.57645254
1.25288180 -0.50029723
S 1
1.94520470
S 1
0.23685472
S 1
0.08592426
P 6
368.52147000 0.00314458
83.65581300 0.02624468
25.65768500 0.11962794
8.99255640 0.32097049
3.24806860 0.47502367
1.13807290 0.27740664
P 1
0.52840944
P 1
0.18313368
P 1
0.06255501
D 1
0.45000000
P TZVP DGauss4.0
10 shells
S 7
48863.35400000 -0.00058648
7253.04570000 -0.00460075
1632.60220000 -0.02398639
454.98230000 -0.09478644
144.62260000 -0.27307686
50.38272300 -0.46356646
18.28669000 -0.28758134
S 3
40.71252000 0.09210099
4.18001890 -0.58204854
1.51111730 -0.49372728
S 1
2.44424650
S 1
0.31164179
S 1
0.11201192
P 6
435.29457000 -0.00306349
101.35449000 -0.02486739
31.41165900 -0.11471122
11.07597700 -0.31530502
4.04618090 -0.47792107
1.44238140 -0.28001610
P 1
0.70023076
P 1
0.24481073
P 1
0.08298959
D 1
0.55000000
S TZVP DGauss4.0
10 shells
S 7
56415.58000000 -0.00057784
8345.26890000 -0.00455127
1876.30410000 -0.02374723
522.73216000 -0.09398069
166.17491000 -0.27150208
57.94542200 -0.46315380
21.06674500 -0.29019392
S 3
46.61931500 -0.09389006
4.85989100 0.58778923
1.79118190 0.48734861
S 1
2.97659540
S 1
0.39422610
S 1
0.14167322
P 6
520.42034000 -0.00293016
120.42997000 -0.02411008
37.39062400 -0.11217634
13.24845000 -0.31230673
4.88812770 -0.48011094
1.76493200 -0.27939772
P 1
0.88920670
P 1
0.31032832
P 1
0.10306758
D 1
0.65000000
Cl TZVP DGauss4.0
10 shells
S 7
63923.62600000 -0.00057406
9525.98700000 -0.00448515
2146.31160000 -0.02339369
598.02741000 -0.09280495
190.02855000 -0.26931964
66.26196300 -0.46296130
24.09660800 -0.29371228
S 3
52.93325300 0.09547700
5.59230800 -0.59301606
2.09395600 -0.48168964
S 1
3.55768590
S 1
0.48474686
S 1
0.17330463
P 6
583.20115000 -0.00305112
135.44725000 -0.02491212
42.33562500 -0.11471057
15.15427000 -0.31474761
5.68306770 -0.47810116
2.09023900 -0.27176954
P 1
1.09799700
P 1
0.38227607
P 1
0.12499854
D 1
0.75000000
Ar TZVP DGauss4.0
10 shells
S 7
71235.46300000 -0.00057860
10643.43300000 -0.00450440
2402.54480000 -0.02344521
670.38906000 -0.09286031
213.36001000 -0.26919554
74.55808800 -0.46232676
27.19964100 -0.29399691
S 3
59.69619800 0.09685499
6.37035430 -0.59884616
2.41606460 -0.47553975
S 1
4.18650470
S 1
0.58305011
S 1
0.20700694
P 6
699.42564000 0.00277688
163.58304000 0.02270692
51.14601600 0.10738371
18.25605800 0.30607003
6.84150560 0.48295778
2.51825460 0.28163443
P 1
1.32563520
P 1
0.46219470
P 1
0.15037116
D 1
0.85000000
#
#
# A1
# Charge Density
# Gaussian Basis Sets
#
#
H A1 DGauss4.0
4 shells
S 1
45.00000000
S 1
7.50000000
S 1
1.50000000
S 1
0.30000000
He A1 DGauss4.0
4 shells
S 1
54.00000000
S 1
9.00000000
S 1
1.80000000
S 1
0.36000000
Li A1 DGauss4.0
7 shells
S 1
256.00000000
S 1
51.20000000
S 1
12.80000000
S 1
3.20000000
S 1
0.80000000
SPD 1
0.20000000
SP 1
0.05000000
Be A1 DGauss4.0
7 shells
S 1
512.00000000
S 1
103.00000000
S 1
25.60000000
S 1
6.40000000
S 1
1.60000000
SPD 1
0.40000000
SP 1
0.11000000
B A1 DGauss4.0
7 shells
S 1
716.80000000
S 1
143.40000000
S 1
35.84000000
S 1
8.96000000
SPD 1
2.80000000
SPD 1
0.56000000
SPD 1
0.14000000
C A1 DGauss4.0
7 shells
S 1
1114.00000000
S 1
223.00000000
S 1
55.72000000
S 1
13.90000000
SPD 1
4.40000000
SPD 1
0.87000000
SPD 1
0.22000000
N A1 DGauss4.0
7 shells
S 1
1640.00000000
S 1
328.00000000
S 1
82.00000000
S 1
20.50000000
SPD 1
6.40000000
SPD 1
1.28000000
SPD 1
0.32000000
O A1 DGauss4.0
7 shells
S 1
2000.00000000
S 1
400.00000000
S 1
100.00000000
S 1
25.00000000
SPD 1
7.80000000
SPD 1
1.56000000
SPD 1
0.39000000
F A1 DGauss4.0
7 shells
S 1
2458.00000000
S 1
492.00000000
S 1
123.00000000
S 1
30.70000000
SPD 1
9.60000000
SPD 1
1.92000000
SPD 1
0.48000000
Ne A1 DGauss4.0
7 shells
S 1
3072.00000000
S 1
614.00000000
S 1
153.60000000
S 1
38.40000000
SPD 1
12.00000000
SPD 1
2.40000000
SPD 1
0.60000000
Na A1 DGauss4.0
9 shells
S 1
3700.00000000
S 1
737.00000000
S 1
184.00000000
S 1
46.00000000
S 1
11.50000000
SPD 1
3.60000000
SPD 1
0.72000000
SPD 1
0.18000000
SP 1
0.04700000
Mg A1 DGauss4.0
9 shells
S 1
6140.00000000
S 1
1220.00000000
S 1
310.00000000
S 1
77.00000000
S 1
19.00000000
SPD 1
6.00000000
SPD 1
1.20000000
SPD 1
0.30000000
SP 1
0.08000000
Al A1 DGauss4.0
9 shells
S 1
6861.00000000
S 1
1372.00000000
S 1
343.00000000
S 1
85.80000000
S 1
21.40000000
SPD 1
6.72000000
SPD 1
1.34000000
SPD 1
0.34000000
SPD 1
0.08400000
Si A1 DGauss4.0
9 shells
S 1
9830.00000000
S 1
1966.00000000
S 1
492.00000000
S 1
123.00000000
S 1
30.72000000
SPD 1
9.60000000
SPD 1
1.92000000
SPD 1
0.48000000
SPD 1
0.12000000
P A1 DGauss4.0
9 shells
S 1
13107.00000000
S 1
2621.00000000
S 1
655.00000000
S 1
164.00000000
S 1
41.00000000
SPD 1
13.00000000
SPD 1
2.60000000
SPD 1
0.64000000
SPD 1
0.16000000
S A1 DGauss4.0
9 shells
S 1
16384.00000000
S 1
3277.00000000
S 1
819.00000000
S 1
205.00000000
S 1
51.00000000
SPD 1
16.00000000
SPD 1
3.20000000
SPD 1
0.80000000
SPD 1
0.20000000
Cl A1 DGauss4.0
9 shells
S 1
20480.00000000
S 1
4096.00000000
S 1
1024.00000000
S 1
256.00000000
S 1
64.00000000
SPD 1
20.00000000
SPD 1
4.00000000
SPD 1
1.00000000
SPD 1
0.25000000
Ar A1 DGauss4.0
9 shells
S 1
24576.00000000
S 1
4915.00000000
S 1
1229.00000000
S 1
307.00000000
S 1
77.00000000
SPD 1
24.00000000
SPD 1
4.80000000
SPD 1
1.20000000
SPD 1
0.30000000
K A1 DGauss4.0
10 shells
S 1
10000.00000000
S 1
2000.00000000
S 1
490.00000000
S 1
122.00000000
S 1
30.70000000
SPD 1
9.60000000
SPD 1
1.92000000
SPD 1
0.48000000
SPD 1
0.12000000
SP 1
0.03500000
Ca A1 DGauss4.0
10 shells
S 1
13900.00000000
S 1
2800.00000000
S 1
700.00000000
S 1
174.00000000
S 1
43.50000000
SPD 1
13.60000000
SPD 1
2.72000000
SPD 1
0.68000000
SPD 1
0.17000000
SP 1
0.05400000
Sc A1 DGauss4.0
10 shells
S 1
21000.00000000
S 1
4200.00000000
S 1
1050.00000000
S 1
262.40000000
S 1
65.60000000
SPD 1
20.50000000
SPD 1
4.10000000
SPD 1
1.03000000
SPD 1
0.25600000
SPD 1
0.06400000
Ti A1 DGauss4.0
10 shells
S 1
28000.00000000
S 1
5600.00000000
S 1
1400.00000000
S 1
348.00000000
S 1
87.00000000
SPD 1
27.20000000
SPD 1
5.44000000
SPD 1
1.36000000
SPD 1
0.34000000
SPD 1
0.08400000
V A1 DGauss4.0
10 shells
S 1
33100.00000000
S 1
6620.00000000
S 1
1650.00000000
S 1
414.00000000
S 1
103.00000000
SPD 1
32.00000000
SPD 1
6.46000000
SPD 1
1.61000000
SPD 1
0.40400000
SPD 1
0.10100000
Cr A1 DGauss4.0
10 shells
S 1
37000.00000000
S 1
7530.00000000
S 1
1880.00000000
S 1
471.00000000
S 1
117.00000000
SPD 1
36.80000000
SPD 1
7.36000000
SPD 1
1.84000000
SPD 1
0.46000000
SPD 1
0.11500000
Mn A1 DGauss4.0
10 shells
S 1
41000.00000000
S 1
8200.00000000
S 1
2050.00000000
S 1
510.00000000
S 1
128.00000000
SPD 1
40.00000000
SPD 1
8.00000000
SPD 1
2.00000000
SPD 1
0.50000000
SPD 1
0.12500000
Fe A1 DGauss4.0
10 shells
S 1
44000.00000000
S 1
8800.00000000
S 1
2200.00000000
S 1
550.00000000
S 1
137.00000000
SPD 1
43.20000000
SPD 1
8.60000000
SPD 1
2.20000000
SPD 1
0.54000000
SPD 1
0.13500000
Co A1 DGauss4.0
10 shells
S 1
47000.00000000
S 1
9400.00000000
S 1
2350.00000000
S 1
590.00000000
S 1
147.00000000
SPD 1
46.00000000
SPD 1
9.20000000
SPD 1
2.30000000
SPD 1
0.58000000
SPD 1
0.14400000
Ni A1 DGauss4.0
10 shells
S 1
50000.00000000
S 1
9930.00000000
S 1
2500.00000000
S 1
620.00000000
S 1
155.00000000
SPD 1
48.00000000
SPD 1
9.70000000
SPD 1
2.40000000
SPD 1
0.60000000
SPD 1
0.15200000
Cu A1 DGauss4.0
10 shells
S 1
53000.00000000
S 1
10500.00000000
S 1
2640.00000000
S 1
660.00000000
S 1
165.00000000
SPD 1
51.00000000
SPD 1
10.30000000
SPD 1
2.57000000
SPD 1
0.64000000
SPD 1
0.16000000
Zn A1 DGauss4.0
10 shells
S 1
75500.00000000
S 1
15100.00000000
S 1
3776.00000000
S 1
944.00000000
S 1
236.00000000
SPD 1
74.00000000
SPD 1
14.80000000
SPD 1
3.70000000
SPD 1
0.92000000
SPD 1
0.23000000
Ga A1 DGauss4.0
10 shells
S 1
26880.00000000
S 1
5376.00000000
S 1
1344.00000000
S 1
336.00000000
S 1
84.00000000
SPD 1
26.20000000
SPD 1
5.25000000
SPD 1
1.31000000
SPD 1
0.33000000
SPD 1
0.08200000
Ge A1 DGauss4.0
10 shells
S 1
36032.00000000
S 1
7206.00000000
S 1
1802.00000000
S 1
450.00000000
S 1
113.00000000
SPD 1
35.20000000
SPD 1
7.04000000
SPD 1
1.76000000
SPD 1
0.44000000
SPD 1
0.11000000
As A1 DGauss4.0
10 shells
S 1
45760.00000000
S 1
9152.00000000
S 1
2288.00000000
S 1
572.00000000
S 1
143.00000000
SPD 1
44.80000000
SPD 1
8.96000000
SPD 1
2.24000000
SPD 1
0.56000000
SPD 1
0.14000000
Se A1 DGauss4.0
10 shells
S 1
52160.00000000
S 1
10432.00000000
S 1
2608.00000000
S 1
652.00000000
S 1
163.00000000
SPD 1
51.00000000
SPD 1
10.20000000
SPD 1
2.56000000
SPD 1
0.64000000
SPD 1
0.16000000
Br A1 DGauss4.0
10 shells
S 1
62480.00000000
S 1
12496.00000000
S 1
3123.00000000
S 1
781.00000000
S 1
195.00000000
SPD 1
60.80000000
SPD 1
12.20000000
SPD 1
3.04000000
SPD 1
0.76000000
SPD 1
0.19000000
Kr A1 DGauss4.0
10 shells
S 1
72320.00000000
S 1
14464.00000000
S 1
3616.00000000
S 1
904.00000000
S 1
226.00000000
SPD 1
70.50000000
SPD 1
14.10000000
SPD 1
3.52000000
SPD 1
0.88000000
SPD 1
0.22000000
Rb A1 DGauss4.0
11 shells
S 1
40000.00000000
S 1
8200.00000000
S 1
2050.00000000
S 1
512.00000000
S 1
128.00000000
SPD 1
40.00000000
SPD 1
8.00000000
SPD 1
2.00000000
SPD 1
0.51020000
SPD 1
0.12800000
SP 1
0.03200000
Sr A1 DGauss4.0
11 shells
S 1
60000.00000000
S 1
12300.00000000
S 1
3100.00000000
S 1
770.00000000
S 1
192.00000000
SPD 1
60.00000000
SPD 1
12.00000000
SPD 1
3.00000000
SPD 1
0.75220000
SPD 1
0.18800000
SP 1
0.04700000
Y A1 DGauss4.0
10 shells
S 1
121875.00000000
S 1
20312.00000000
S 1
4062.00000000
S 1
812.00000000
S 1
162.00000000
SPD 1
39.00000000
SPD 1
6.50000000
SPD 1
1.30000000
SPD 1
0.26000000
SPD 1
0.05200000
Zr A1 DGauss4.0
10 shells
S 1
138375.00000000
S 1
23062.00000000
S 1
4612.00000000
S 1
922.00000000
S 1
184.00000000
SPD 1
44.20000000
SPD 1
7.38000000
SPD 1
1.48000000
SPD 1
0.29500000
SPD 1
0.05900000
Nb A1 DGauss4.0
10 shells
S 1
150938.00000000
S 1
25156.00000000
S 1
5031.00000000
S 1
1006.00000000
S 1
201.00000000
SPD 1
48.30000000
SPD 1
8.05000000
SPD 1
1.61000000
SPD 1
0.32200000
SPD 1
0.06400000
Mo A1 DGauss4.0
10 shells
S 1
164062.00000000
S 1
27344.00000000
S 1
5469.00000000
S 1
1094.00000000
S 1
219.00000000
SPD 1
52.50000000
SPD 1
8.75000000
SPD 1
1.75000000
SPD 1
0.35000000
SPD 1
0.07000000
Tc A1 DGauss4.0
10 shells
S 1
174375.00000000
S 1
29062.00000000
S 1
5812.00000000
S 1
1162.00000000
S 1
232.00000000
SPD 1
55.80000000
SPD 1
9.30000000
SPD 1
1.86000000
SPD 1
0.37200000
SPD 1
0.07400000
Ru A1 DGauss4.0
10 shells
S 1
180375.00000000
S 1
30062.00000000
S 1
6012.00000000
S 1
1202.00000000
S 1
240.00000000
SPD 1
57.80000000
SPD 1
9.62000000
SPD 1
1.92000000
SPD 1
0.38500000
SPD 1
0.07700000
Rh A1 DGauss4.0
10 shells
S 1
185250.00000000
S 1
30875.00000000
S 1
6175.00000000
S 1
1235.00000000
S 1
247.00000000
SPD 1
59.20000000
SPD 1
9.88000000
SPD 1
1.98000000
SPD 1
0.39500000
SPD 1
0.07900000
Pd A1 DGauss4.0
10 shells
S 1
187500.00000000
S 1
31250.00000000
S 1
6250.00000000
S 1
1250.00000000
S 1
250.00000000
SPD 1
60.00000000
SPD 1
10.00000000
SPD 1
2.00000000
SPD 1
0.40000000
SPD 1
0.08000000
Ag A1 DGauss4.0
10 shells
S 1
189375.00000000
S 1
31562.00000000
S 1
6312.00000000
S 1
1262.00000000
S 1
252.00000000
SPD 1
60.80000000
SPD 1
10.10000000
SPD 1
2.02000000
SPD 1
0.40500000
SPD 1
0.08100000
Cd A1 DGauss4.0
10 shells
S 1
228750.00000000
S 1
38125.00000000
S 1
7625.00000000
S 1
1525.00000000
S 1
305.00000000
SPD 1
73.50000000
SPD 1
12.20000000
SPD 1
2.45000000
SPD 1
0.49000000
SPD 1
0.09800000
In A1 DGauss4.0
10 shells
S 1
164062.00000000
S 1
27344.00000000
S 1
5469.00000000
S 1
1094.00000000
S 1
219.00000000
SPD 1
52.50000000
SPD 1
8.75000000
SPD 1
1.75000000
SPD 1
0.35000000
SPD 1
0.07000000
Sn A1 DGauss4.0
10 shells
S 1
204375.00000000
S 1
34062.00000000
S 1
6812.00000000
S 1
1362.00000000
S 1
272.00000000
SPD 1
65.20000000
SPD 1
10.90000000
SPD 1
2.18000000
SPD 1
0.43500000
SPD 1
0.08700000
Sb A1 DGauss4.0
10 shells
S 1
253125.00000000
S 1
42188.00000000
S 1
8438.00000000
S 1
1688.00000000
S 1
338.00000000
SPD 1
81.00000000
SPD 1
13.50000000
SPD 1
2.70000000
SPD 1
0.54000000
SPD 1
0.10800000
Te A1 DGauss4.0
10 shells
S 1
290625.00000000
S 1
48438.00000000
S 1
9688.00000000
S 1
1938.00000000
S 1
388.00000000
SPD 1
93.00000000
SPD 1
15.50000000
SPD 1
3.10000000
SPD 1
0.62000000
SPD 1
0.12400000
I A1 DGauss4.0
10 shells
S 1
335625.00000000
S 1
55938.00000000
S 1
11188.00000000
S 1
2238.00000000
S 1
448.00000000
SPD 1
107.00000000
SPD 1
17.90000000
SPD 1
3.58000000
SPD 1
0.71500000
SPD 1
0.14300000
Xe A1 DGauss4.0
10 shells
S 1
384375.00000000
S 1
64062.00000000
S 1
12812.00000000
S 1
2562.00000000
S 1
512.00000000
SPD 1
123.00000000
SPD 1
20.50000000
SPD 1
4.10000000
SPD 1
0.82000000
SPD 1
0.16400000
#
#
# A2
# Charge Density
# Gaussian Basis Sets
#
#
H A2 DGauss4.0
4 shells
S 1
45.00000000
S 1
7.50000000
S 1
0.30000000
SPD 1
1.50000000
He A2 DGauss4.0
4 shells
S 1
54.00000000
S 1
9.00000000
S 1
0.36000000
SPD 1
1.80000000
B A2 DGauss4.0
8 shells
S 1
992.00000000
S 1
220.00000000
S 1
63.00000000
S 1
18.00000000
SPD 1
6.62000000
SPD 1
1.47000000
SPD 1
0.42000000
SPD 1
0.12000000
C A2 DGauss4.0
8 shells
S 1
1500.00000000
S 1
330.00000000
S 1
94.30000000
S 1
27.00000000
SPD 1
9.92000000
SPD 1
2.20000000
SPD 1
0.63000000
SPD 1
0.18000000
N A2 DGauss4.0
8 shells
S 1
2066.00000000
S 1
459.00000000
S 1
131.00000000
S 1
37.50000000
SPD 1
13.80000000
SPD 1
3.06000000
SPD 1
0.88000000
SPD 1
0.25000000
O A2 DGauss4.0
8 shells
S 1
2566.00000000
S 1
570.00000000
S 1
163.00000000
S 1
46.50000000
SPD 1
17.00000000
SPD 1
3.80000000
SPD 1
1.08000000
SPD 1
0.31000000
F A2 DGauss4.0
8 shells
S 1
3100.00000000
S 1
690.00000000
S 1
197.00000000
S 1
56.30000000
SPD 1
21.00000000
SPD 1
4.60000000
SPD 1
1.33000000
SPD 1
0.38000000
Ne A2 DGauss4.0
8 shells
S 1
4150.00000000
S 1
923.00000000
S 1
264.00000000
S 1
75.00000000
SPD 1
27.50000000
SPD 1
6.15000000
SPD 1
1.75000000
SPD 1
0.50000000
#
#
# STO-3G
# Atomic Orbital
# Gaussian Basis Sets
#
#
H STO-3G DGauss4.0
1 shells
S 3
3.42525091 0.15432897
0.62391373 0.53532814
0.16885540 0.44463454
He STO-3G DGauss4.0
1 shells
S 3
6.36242139 0.15432897
1.15892300 0.53532814
0.31364979 0.44463454
Li STO-3G DGauss4.0
2 shells
S 3
16.11957500 0.15432897
2.93620070 0.53532814
0.79465050 0.44463454
SP 3
0.63628970 -0.09996723 0.15591627
0.14786010 0.39951283 0.60768372
0.04808870 0.70011547 0.39195739
Be STO-3G DGauss4.0
2 shells
S 3
30.16787100 0.15432897
5.49511530 0.53532814
1.48719270 0.44463454
SP 3
1.31483310 -0.09996723 0.15591627
0.30553890 0.39951283 0.60768372
0.09937070 0.70011547 0.39195739
B STO-3G DGauss4.0
2 shells
S 3
48.79111300 0.15432897
8.88736220 0.53532814
2.40526700 0.44463454
SP 3
2.23695610 -0.09996723 0.15591627
0.51982050 0.39951283 0.60768372
0.16906180 0.70011547 0.39195739
C STO-3G DGauss4.0
2 shells
S 3
71.61683700 0.15432897
13.04509600 0.53532814
3.53051220 0.44463454
SP 3
2.94124940 -0.09996723 0.15591627
0.68348310 0.39951283 0.60768372
0.22228990 0.70011547 0.39195739
N STO-3G DGauss4.0
2 shells
S 3
99.10616900 0.15432897
18.05231200 0.53532814
4.88566020 0.44463454
SP 3
3.78045590 -0.09996723 0.15591627
0.87849660 0.39951283 0.60768372
0.28571440 0.70011547 0.39195739
O STO-3G DGauss4.0
2 shells
S 3
130.70932000 0.15432897
23.80886100 0.53532814
6.44360830 0.44463454
SP 3
5.03315130 -0.09996723 0.15591627
1.16959610 0.39951283 0.60768372
0.38038900 0.70011547 0.39195739
F STO-3G DGauss4.0
2 shells
S 3
166.67913000 0.15432897
30.36081200 0.53532814
8.21682070 0.44463454
SP 3
6.46480320 -0.09996723 0.15591627
1.50228120 0.39951283 0.60768372
0.48858850 0.70011547 0.39195739
Ne STO-3G DGauss4.0
2 shells
S 3
207.01561000 0.15432897
37.70815100 0.53532814
10.20529700 0.44463454
SP 3
8.24631510 -0.09996723 0.15591627
1.91626620 0.39951283 0.60768372
0.62322930 0.70011547 0.39195739
Na STO-3G DGauss4.0
3 shells
S 3
250.77243000 0.15432897
45.67851100 0.53532814
12.36238800 0.44463454
SP 3
12.04019300 -0.09996723 0.15591627
2.79788190 0.39951283 0.60768372
0.90995800 0.70011547 0.39195739
SP 3
1.47874060 -0.21962037 0.01058760
0.41256490 0.22559543 0.59516701
0.16147510 0.90039843 0.46200101
Mg STO-3G DGauss4.0
3 shells
S 3
299.23740000 0.15432897
54.50647000 0.53532814
14.75158000 0.44463454
SP 3
15.12182000 -0.09996700 0.15591600
3.51398700 0.39951300 0.60768400
1.14285700 0.70011500 0.39195700
SP 3
1.39544800 -0.21962000 0.01058800
0.38932600 0.22559500 0.59516700
0.15238000 0.90039800 0.46200100
Al STO-3G DGauss4.0
3 shells
S 3
351.42147670 0.15432897
64.01186067 0.53532814
17.32410761 0.44463454
SP 3
18.89939621 -0.09996723 0.15591628
4.39181323 0.39951283 0.60768372
1.42835397 0.70011547 0.39195739
SP 3
1.39544829 -0.21962037 0.01058760
0.38932653 0.22559543 0.59516701
0.15237977 0.90039843 0.46200101
Si STO-3G DGauss4.0
3 shells
S 3
407.79755140 0.15432897
74.28083305 0.53532814
20.10329229 0.44463454
SP 3
23.19365606 -0.09996723 0.15591628
5.38970687 0.39951283 0.60768372
1.75289995 0.70011547 0.39195739
SP 3
1.47874062 -0.21962037 0.01058760
0.41256488 0.22559543 0.59516701
0.16147510 0.90039843 0.46200101
P STO-3G DGauss4.0
3 shells
S 3
468.36563780 0.15432897
85.31338559 0.53532814
23.08913156 0.44463454
SP 3
28.03263958 -0.09996723 0.15591628
6.51418258 0.39951283 0.60768372
2.11861435 0.70011547 0.39195739
SP 3
1.74310323 -0.21962037 0.01058760
0.48632138 0.22559543 0.59516701
0.19034289 0.90039843 0.46200101
S STO-3G DGauss4.0
3 shells
S 3
533.12573590 0.15432897
97.10951830 0.53532814
26.28162542 0.44463454
SP 3
33.32975173 -0.09996723 0.15591628
7.74511752 0.39951283 0.60768372
2.51895260 0.70011547 0.39195739
SP 3
2.02919427 -0.21962037 0.01058760
0.56614005 0.22559543 0.59516701
0.22158338 0.90039843 0.46200101
Cl STO-3G DGauss4.0
3 shells
S 3
601.34561360 0.15432897
109.53585420 0.53532814
29.64467686 0.44463454
SP 3
38.96041889 -0.09996723 0.15591628
9.05356348 0.39951283 0.60768372
2.94449983 0.70011547 0.39195739
SP 3
2.12938649 -0.21962037 0.01058760
0.59409343 0.22559543 0.59516701
0.23252414 0.90039843 0.46200101
Ar STO-3G DGauss4.0
3 shells
S 3
674.44651840 0.15432897
122.85127530 0.53532814
33.24834945 0.44463454
SP 3
45.16424392 -0.09996723 0.15591628
10.49519900 0.39951283 0.60768372
3.41336445 0.70011547 0.39195739
SP 3
2.62136652 -0.21962037 0.01058760
0.73135461 0.22559543 0.59516701
0.28624724 0.90039843 0.46200101
#
#
# 3-21G
# Atomic Orbital
# Gaussian Basis Sets
#
#
H 3-21G DGauss4.0
2 shells
S 2
5.44717800 0.15628500
0.82454700 0.90469100
S 1
0.18319200
He 3-21G DGauss4.0
2 shells
S 2
13.62670000 0.17523000
1.99935000 0.89348300
S 1
0.38299300
Li 3-21G DGauss4.0
3 shells
S 3
36.83820000 0.06966860
5.48172000 0.38134600
1.11327000 0.68170200
SP 2
0.54020500 -0.26312700 0.16154600
0.10225500 1.14339000 0.91566300
SP 1
0.02856500
Be 3-21G DGauss4.0
3 shells
S 3
71.88760000 0.06442630
10.72890000 0.36609600
2.22205000 0.69593400
SP 2
1.29548000 -0.42106400 0.20513200
0.26888100 1.22407000 0.88252800
SP 1
0.07735000
B 3-21G DGauss4.0
3 shells
S 3
116.43400000 0.06296050
17.43140000 0.36330400
3.68016000 0.69725500
SP 2
2.28187000 -0.36866200 0.23115200
0.46524800 1.19944000 0.86676400
SP 1
0.12432800
C 3-21G DGauss4.0
3 shells
S 3
172.25600000 0.06176690
25.91090000 0.35879400
5.53335000 0.70071300
SP 2
3.66498000 -0.39589700 0.23646000
0.77054500 1.21584000 0.86061900
SP 1
0.19585700
N 3-21G DGauss4.0
3 shells
S 3
242.76600000 0.05986570
36.48510000 0.35295500
7.81449000 0.70651300
SP 2
5.42522000 -0.41330100 0.23797200
1.14915000 1.22442000 0.85895300
SP 1
0.28320500
O 3-21G DGauss4.0
3 shells
S 3
322.03700000 0.05923940
48.43080000 0.35150000
10.42060000 0.70765800
SP 2
7.40294000 -0.40445300 0.24458600
1.57620000 1.22156000 0.85395500
SP 1
0.37368400
F 3-21G DGauss4.0
3 shells
S 3
413.80100000 0.05854830
62.24460000 0.34930800
13.43400000 0.70963200
SP 2
9.77759000 -0.40732700 0.24668000
2.08617000 1.22314000 0.85232100
SP 1
0.48238300
Ne 3-21G DGauss4.0
3 shells
S 3
515.72400000 0.05814300
77.65380000 0.34795100
16.81360000 0.71071400
SP 2
12.48300000 -0.40992200 0.24746000
2.66451000 1.22431000 0.85174300
SP 1
0.60625000
Na 3-21G DGauss4.0
4 shells
S 3
547.61300000 0.06749110
82.06780000 0.39350500
17.69170000 0.66560500
SP 3
17.54070000 -0.11193700 0.12823300
3.79398000 0.25465400 0.47153300
0.90644100 0.84441700 0.60427300
SP 2
0.50182400 -0.21966000 0.00906650
0.06094580 1.08912000 0.99720200
SP 1
0.02443490
Mg 3-21G DGauss4.0
4 shells
S 3
652.84100000 0.06759820
98.38050000 0.39177800
21.29960000 0.66666100
SP 3
23.37270000 -0.11024600 0.12101400
5.19953000 0.18411900 0.46281000
1.31508000 0.89639900 0.60690700
SP 2
0.61134900 -0.36110100 0.02426330
0.14184100 1.21505000 0.98667300
SP 1
0.04640110
Al 3-21G DGauss4.0
4 shells
S 3
775.73700000 0.06683470
116.95200000 0.38906100
25.33260000 0.66946800
SP 3
29.47960000 -0.10790200 0.11757400
6.63314000 0.14624500 0.46117400
1.72675000 0.92373000 0.60553500
SP 2
0.94616000 -0.32032700 0.05193830
0.20250600 1.18412000 0.97266000
SP 1
0.06390880
Si 3-21G DGauss4.0
4 shells
S 3
910.65500000 0.06608230
137.33600000 0.38622900
29.76010000 0.67238000
SP 3
36.67160000 -0.10451100 0.11335500
8.31729000 0.10741000 0.45757800
2.21645000 0.95144600 0.60742700
SP 2
1.07913000 -0.37610800 0.06710300
0.30242200 1.25165000 0.95688300
SP 1
0.09333920
P 3-21G DGauss4.0
4 shells
S 3
1054.90000000 0.06554100
159.19500000 0.38403600
34.53040000 0.67454100
SP 3
44.28660000 -0.10213000 0.11085100
10.10190000 0.08159200 0.45649500
2.73997000 0.96978800 0.60693600
SP 2
1.21865000 -0.37149500 0.09158200
0.39554600 1.27099000 0.93492400
SP 1
0.12281100
S 3-21G DGauss4.0
4 shells
S 3
1210.62000000 0.06500700
182.74700000 0.38204000
39.66730000 0.67654500
SP 3
52.22360000 -0.10031000 0.10964600
11.96290000 0.06508800 0.45764900
3.28911000 0.98145500 0.60426100
SP 2
1.22384000 -0.28608900 0.16477700
0.45730300 1.22806000 0.87085500
SP 1
0.14226900
Cl 3-21G DGauss4.0
4 shells
S 3
1376.40000000 0.06458270
207.85700000 0.38036300
45.15540000 0.67819000
SP 3
60.80140000 -0.09876390 0.10859800
13.97650000 0.05113380 0.45868200
3.88710000 0.99133700 0.60196200
SP 2
1.35299000 -0.22240100 0.21921600
0.52695500 1.18252000 0.82232100
SP 1
0.16671400
Ar 3-21G DGauss4.0
4 shells
S 3
1553.71000000 0.06417070
234.67800000 0.37879700
51.01210000 0.67975200
SP 3
70.04530000 -0.09746610 0.10761900
16.14730000 0.03905690 0.45957600
4.53492000 0.99991600 0.60004100
SP 2
1.54209000 -0.17686600 0.25568700
0.60726700 1.14690000 0.78984200
SP 1
0.19537300
#
#
# 3-21G*
# Atomic Orbital
# Gaussian Basis Sets
#
#
H 3-21G* DGauss4.0
2 shells
S 2
5.44717800 0.15628500
0.82454700 0.90469100
S 1
0.18319200
He 3-21G* DGauss4.0
2 shells
S 2
13.62670000 0.17523000
1.99935000 0.89348300
S 1
0.38299300
Li 3-21G* DGauss4.0
4 shells
S 3
36.83820000 0.06966860
5.48172000 0.38134600
1.11327000 0.68170200
SP 2
0.54020500 -0.26312700 0.16154600
0.10225500 1.14339000 0.91566300
SP 1
0.02856500
D 1
1.00000000
Be 3-21G* DGauss4.0
4 shells
S 3
71.88760000 0.06442630
10.72890000 0.36609600
2.22205000 0.69593400
SP 2
1.29548000 -0.42106400 0.20513200
0.26888100 1.22407000 0.88252800
SP 1
0.07735000
D 1
1.00000000
B 3-21G* DGauss4.0
4 shells
S 3
116.43400000 0.06296050
17.43140000 0.36330400
3.68016000 0.69725500
SP 2
2.28187000 -0.36866200 0.23115200
0.46524800 1.19944000 0.86676400
SP 1
0.12432800
D 1
1.00000000
C 3-21G* DGauss4.0
4 shells
S 3
172.25600000 0.06176690
25.91090000 0.35879400
5.53335000 0.70071300
SP 2
3.66498000 -0.39589700 0.23646000
0.77054500 1.21584000 0.86061900
SP 1
0.19585700
D 1
1.00000000
N 3-21G* DGauss4.0
4 shells
S 3
242.76600000 0.05986570
36.48510000 0.35295500
7.81449000 0.70651300
SP 2
5.42522000 -0.41330100 0.23797200
1.14915000 1.22442000 0.85895300
SP 1
0.28320500
D 1
1.00000000
O 3-21G* DGauss4.0
4 shells
S 3
322.03700000 0.05923940
48.43080000 0.35150000
10.42060000 0.70765800
SP 2
7.40294000 -0.40445300 0.24458600
1.57620000 1.22156000 0.85395500
SP 1
0.37368400
D 1
1.00000000
F 3-21G* DGauss4.0
4 shells
S 3
413.80100000 0.05854830
62.24460000 0.34930800
13.43400000 0.70963200
SP 2
9.77759000 -0.40732700 0.24668000
2.08617000 1.22314000 0.85232100
SP 1
0.48238300
D 1
1.00000000
Ne 3-21G* DGauss4.0
4 shells
S 3
515.72400000 0.05814300
77.65380000 0.34795100
16.81360000 0.71071400
SP 2
12.48300000 -0.40992200 0.24746000
2.66451000 1.22431000 0.85174300
SP 1
0.60625000
D 1
1.00000000
Na 3-21G* DGauss4.0
5 shells
S 3
547.61300000 0.06749110
82.06780000 0.39350500
17.69170000 0.66560500
SP 3
17.54070000 -0.11193700 0.12823300
3.79398000 0.25465400 0.47153300
0.90644100 0.84441700 0.60427300
SP 2
0.50182400 -0.21966000 0.00906650
0.06094580 1.08912000 0.99720200
SP 1
0.02443490
D 1
0.17500000
Mg 3-21G* DGauss4.0
5 shells
S 3
652.84100000 0.06759820
98.38050000 0.39177800
21.29960000 0.66666100
SP 3
23.37270000 -0.11024600 0.12101400
5.19953000 0.18411900 0.46281000
1.31508000 0.89639900 0.60690700
SP 2
0.61134900 -0.36110100 0.02426330
0.14184100 1.21505000 0.98667300
SP 1
0.04640110
D 1
0.17500000
Al 3-21G* DGauss4.0
5 shells
S 3
775.73700000 0.06683470
116.95200000 0.38906100
25.33260000 0.66946800
SP 3
29.47960000 -0.10790200 0.11757400
6.63314000 0.14624500 0.46117400
1.72675000 0.92373000 0.60553500
SP 2
0.94616000 -0.32032700 0.05193830
0.20250600 1.18412000 0.97266000
SP 1
0.06390880
D 1
0.32500000
Si 3-21G* DGauss4.0
5 shells
S 3
910.65500000 0.06608230
137.33600000 0.38622900
29.76010000 0.67238000
SP 3
36.67160000 -0.10451100 0.11335500
8.31729000 0.10741000 0.45757800
2.21645000 0.95144600 0.60742700
SP 2
1.07913000 -0.37610800 0.06710300
0.30242200 1.25165000 0.95688300
SP 1
0.09333920
D 1
0.45000000
P 3-21G* DGauss4.0
5 shells
S 3
1054.90000000 0.06554100
159.19500000 0.38403600
34.53040000 0.67454100
SP 3
44.28660000 -0.10213000 0.11085100
10.10190000 0.08159200 0.45649500
2.73997000 0.96978800 0.60693600
SP 2
1.21865000 -0.37149500 0.09158200
0.39554600 1.27099000 0.93492400
SP 1
0.12281100
D 1
0.55000000
S 3-21G* DGauss4.0
5 shells
S 3
1210.62000000 0.06500700
182.74700000 0.38204000
39.66730000 0.67654500
SP 3
52.22360000 -0.10031000 0.10964600
11.96290000 0.06508800 0.45764900
3.28911000 0.98145500 0.60426100
SP 2
1.22384000 -0.28608900 0.16477700
0.45730300 1.22806000 0.87085500
SP 1
0.14226900
D 1
0.65000000
Cl 3-21G* DGauss4.0
5 shells
S 3
1376.40000000 0.06458270
207.85700000 0.38036300
45.15540000 0.67819000
SP 3
60.80140000 -0.09876390 0.10859800
13.97650000 0.05113380 0.45868200
3.88710000 0.99133700 0.60196200
SP 2
1.35299000 -0.22240100 0.21921600
0.52695500 1.18252000 0.82232100
SP 1
0.16671400
D 1
0.75000000
Ar 3-21G* DGauss4.0
4 shells
S 3
1553.71000000 0.06417070
234.67800000 0.37879700
51.01210000 0.67975200
SP 3
70.04530000 -0.09746610 0.10761900
16.14730000 0.03905690 0.45957600
4.53492000 0.99991600 0.60004100
SP 2
1.54209000 -0.17686600 0.25568700
0.60726700 1.14690000 0.78984200
SP 1
0.19537300
D 1
0.85000000
#
#
# 3-21G**
# Atomic Orbital
# Gaussian Basis Sets
#
#
H 3-21G** DGauss4.0
3 shells
S 2
5.44717800 0.15628500
0.82454700 0.90469100
S 1
0.18319200
P 1
1.10000000
He 3-21G** DGauss4.0
3 shells
S 2
13.62670000 0.17523000
1.99935000 0.89348300
S 1
0.38299300
P 1
1.10000000
Li 3-21G** DGauss4.0
4 shells
S 3
36.83820000 0.06966860
5.48172000 0.38134600
1.11327000 0.68170200
SP 2
0.54020500 -0.26312700 0.16154600
0.10225500 1.14339000 0.91566300
SP 1
0.02856500
D 1
1.00000000
Be 3-21G** DGauss4.0
4 shells
S 3
71.88760000 0.06442630
10.72890000 0.36609600
2.22205000 0.69593400
SP 2
1.29548000 -0.42106400 0.20513200
0.26888100 1.22407000 0.88252800
SP 1
0.07735000
D 1
1.00000000
B 3-21G** DGauss4.0
4 shells
S 3
116.43400000 0.06296050
17.43140000 0.36330400
3.68016000 0.69725500
SP 2
2.28187000 -0.36866200 0.23115200
0.46524800 1.19944000 0.86676400
SP 1
0.12432800
D 1
1.00000000
C 3-21G** DGauss4.0
4 shells
S 3
172.25600000 0.06176690
25.91090000 0.35879400
5.53335000 0.70071300
SP 2
3.66498000 -0.39589700 0.23646000
0.77054500 1.21584000 0.86061900
SP 1
0.19585700
D 1
1.00000000
N 3-21G** DGauss4.0
4 shells
S 3
242.76600000 0.05986570
36.48510000 0.35295500
7.81449000 0.70651300
SP 2
5.42522000 -0.41330100 0.23797200
1.14915000 1.22442000 0.85895300
SP 1
0.28320500
D 1
1.00000000
O 3-21G** DGauss4.0
4 shells
S 3
322.03700000 0.05923940
48.43080000 0.35150000
10.42060000 0.70765800
SP 2
7.40294000 -0.40445300 0.24458600
1.57620000 1.22156000 0.85395500
SP 1
0.37368400
D 1
1.00000000
F 3-21G** DGauss4.0
4 shells
S 3
413.80100000 0.05854830
62.24460000 0.34930800
13.43400000 0.70963200
SP 2
9.77759000 -0.40732700 0.24668000
2.08617000 1.22314000 0.85232100
SP 1
0.48238300
D 1
1.00000000
Ne 3-21G** DGauss4.0
4 shells
S 3
515.72400000 0.05814300
77.65380000 0.34795100
16.81360000 0.71071400
SP 2
12.48300000 -0.40992200 0.24746000
2.66451000 1.22431000 0.85174300
SP 1
0.60625000
D 1
1.00000000
Na 3-21G** DGauss4.0
5 shells
S 3
547.61300000 0.06749110
82.06780000 0.39350500
17.69170000 0.66560500
SP 3
17.54070000 -0.11193700 0.12823300
3.79398000 0.25465400 0.47153300
0.90644100 0.84441700 0.60427300
SP 2
0.50182400 -0.21966000 0.00906650
0.06094580 1.08912000 0.99720200
SP 1
0.02443490
D 1
0.17500000
Mg 3-21G** DGauss4.0
5 shells
S 3
652.84100000 0.06759820
98.38050000 0.39177800
21.29960000 0.66666100
SP 3
23.37270000 -0.11024600 0.12101400
5.19953000 0.18411900 0.46281000
1.31508000 0.89639900 0.60690700
SP 2
0.61134900 -0.36110100 0.02426330
0.14184100 1.21505000 0.98667300
SP 1
0.04640110
D 1
0.17500000
Al 3-21G** DGauss4.0
5 shells
S 3
775.73700000 0.06683470
116.95200000 0.38906100
25.33260000 0.66946800
SP 3
29.47960000 -0.10790200 0.11757400
6.63314000 0.14624500 0.46117400
1.72675000 0.92373000 0.60553500
SP 2
0.94616000 -0.32032700 0.05193830
0.20250600 1.18412000 0.97266000
SP 1
0.06390880
D 1
0.32500000
Si 3-21G** DGauss4.0
5 shells
S 3
910.65500000 0.06608230
137.33600000 0.38622900
29.76010000 0.67238000
SP 3
36.67160000 -0.10451100 0.11335500
8.31729000 0.10741000 0.45757800
2.21645000 0.95144600 0.60742700
SP 2
1.07913000 -0.37610800 0.06710300
0.30242200 1.25165000 0.95688300
SP 1
0.09333920
D 1
0.45000000
P 3-21G** DGauss4.0
5 shells
S 3
1054.90000000 0.06554100
159.19500000 0.38403600
34.53040000 0.67454100
SP 3
44.28660000 -0.10213000 0.11085100
10.10190000 0.08159200 0.45649500
2.73997000 0.96978800 0.60693600
SP 2
1.21865000 -0.37149500 0.09158200
0.39554600 1.27099000 0.93492400
SP 1
0.12281100
D 1
0.55000000
S 3-21G** DGauss4.0
5 shells
S 3
1210.62000000 0.06500700
182.74700000 0.38204000
39.66730000 0.67654500
SP 3
52.22360000 -0.10031000 0.10964600
11.96290000 0.06508800 0.45764900
3.28911000 0.98145500 0.60426100
SP 2
1.22384000 -0.28608900 0.16477700
0.45730300 1.22806000 0.87085500
SP 1
0.14226900
D 1
0.65000000
Cl 3-21G** DGauss4.0
5 shells
S 3
1376.40000000 0.06458270
207.85700000 0.38036300
45.15540000 0.67819000
SP 3
60.80140000 -0.09876390 0.10859800
13.97650000 0.05113380 0.45868200
3.88710000 0.99133700 0.60196200
SP 2
1.35299000 -0.22240100 0.21921600
0.52695500 1.18252000 0.82232100
SP 1
0.16671400
D 1
0.75000000
#
#
# 6-31G
# Atomic Orbital
# Gaussian Basis Sets
#
#
H 6-31G DGauss4.0
2 shells
S 3
18.73113700 0.03349460
2.82539370 0.23472695
0.64012170 0.81375733
S 1
0.16127780
He 6-31G DGauss4.0
2 shells
S 3
38.42163400 0.02376600
5.77803000 0.15467900
1.24177400 0.46963000
S 1
0.29796400
Li 6-31G DGauss4.0
3 shells
S 6
642.41892000 0.00214260
96.79851500 0.01620890
22.09112100 0.07731560
6.20107030 0.24578600
1.93511770 0.47018900
0.63673580 0.34547080
SP 3
2.32491840 -0.03509170 0.00894150
0.63243060 -0.19123280 0.14100950
0.07905340 1.08398780 0.94536370
SP 1
0.03596200
Be 6-31G DGauss4.0
3 shells
S 6
1264.58570000 0.00194480
189.93681000 0.01483510
43.15908900 0.07209060
12.09866300 0.23715420
3.80632320 0.46919870
1.27289030 0.35652020
SP 3
3.19646310 -0.11264870 0.05598020
0.74781330 -0.22950640 0.26155060
0.21996630 1.18691670 0.79397230
SP 1
0.08230990
B 6-31G DGauss4.0
3 shells
S 6
2068.88230000 0.00186630
310.64957000 0.01425150
70.68303300 0.06955160
19.86108000 0.23257290
6.29930480 0.46707870
2.12702700 0.36343140
SP 3
4.72797100 -0.13039380 0.07459760
1.19033770 -0.13078890 0.30784670
0.35941170 1.13094440 0.74345680
SP 1
0.12675120
C 6-31G DGauss4.0
3 shells
S 6
3047.52490000 0.00183470
457.36951000 0.01403730
103.94869000 0.06884260
29.21015500 0.23218440
9.28666300 0.46794130
3.16392700 0.36231200
SP 3
7.86827240 -0.11933240 0.06899910
1.88128850 -0.16085420 0.31642400
0.54424930 1.14345640 0.74430830
SP 1
0.16871440
N 6-31G DGauss4.0
3 shells
S 6
4173.51100000 0.00183480
627.45790000 0.01399500
142.90210000 0.06858700
40.23433000 0.23224100
12.82021000 0.46907000
4.39043700 0.36045500
SP 3
11.62635800 -0.11496100 0.06758000
2.71628000 -0.16911800 0.32390700
0.77221800 1.14585200 0.74089500
SP 1
0.21203130
O 6-31G DGauss4.0
3 shells
S 6
5484.67170000 0.00183110
825.23495000 0.01395010
188.04696000 0.06844510
52.96450000 0.23271430
16.89757000 0.47019300
5.79963530 0.35852090
SP 3
15.53961600 -0.11077750 0.07087430
3.59993360 -0.14802630 0.33975280
1.01376180 1.13076700 0.72715860
SP 1
0.27000580
F 6-31G DGauss4.0
3 shells
S 6
7001.71309000 0.00181962
1051.36609000 0.01391608
239.28569000 0.06840532
67.39744530 0.23318576
21.51995730 0.47126744
7.40310130 0.35661855
SP 3
20.84795280 -0.10850698 0.07162872
4.80830834 -0.14645166 0.34591210
1.34406986 1.12868858 0.72246996
SP 1
0.35815139
Ne 6-31G DGauss4.0
3 shells
S 6
8425.85153000 0.00188435
1268.51940000 0.01433690
289.62141400 0.07010962
81.85900400 0.23737327
26.25150790 0.47300713
9.09472051 0.34840124
SP 3
26.53213100 -0.10711829 0.07190959
6.10175501 -0.14616382 0.34951337
1.69627153 1.12777350 0.71994051
SP 1
0.44581870
Na 6-31G DGauss4.0
4 shells
S 6
9993.20000000 0.00193770
1499.89000000 0.01480700
341.95100000 0.07270600
94.67970000 0.25262900
29.73450000 0.49324200
10.00630000 0.31316900
SP 6
150.96300000 -0.00354210 0.00500170
35.58780000 -0.04395900 0.03551100
11.16830000 -0.10975210 0.14282500
3.90201000 0.18739800 0.33862000
1.38177000 0.64669900 0.45157900
0.46638200 0.30605800 0.27327100
SP 3
0.49796600 -0.24850300 -0.02302300
0.08435300 -0.13170400 0.95035900
0.06663500 1.23352000 0.05985800
SP 1
0.02595440
Mg 6-31G DGauss4.0
4 shells
S 6
11722.80000000 0.00197780
1759.93000000 0.01511400
400.84600000 0.07391100
112.80700000 0.24919100
35.99970000 0.48792800
12.18280000 0.31966200
SP 6
189.18000000 -0.00323720 0.00492810
45.21190000 -0.04100800 0.03498900
14.35630000 -0.11260000 0.14072500
5.13886000 0.14863300 0.33364200
1.90652000 0.61649700 0.44494000
0.70588700 0.36482900 0.26925400
SP 3
0.92934000 -0.21229000 -0.02241900
0.26903500 -0.10798500 0.19227000
0.11737900 1.17584000 0.84618100
SP 1
0.04210610
Al 6-31G DGauss4.0
4 shells
S 6
13983.10000000 0.00194267
2098.75000000 0.01485990
477.70500000 0.07284940
134.36000000 0.24683000
42.87090000 0.48725800
14.51890000 0.32349600
SP 6
239.66800000 -0.00292619 0.00460285
57.44190000 -0.03740800 0.03319900
18.28590000 -0.11448700 0.13628200
6.59914000 0.11563500 0.33047600
2.49049000 0.61259500 0.44914600
0.94454000 0.39379900 0.26570400
SP 3
1.27790000 -0.22760600 -0.01751300
0.39759000 0.00144583 0.24453300
0.16009500 1.09279000 0.80493400
SP 1
0.05565770
Si 6-31G DGauss4.0
4 shells
S 6
16115.90000000 0.00195948
2425.58000000 0.01492880
553.86700000 0.07284780
156.34000000 0.24613000
50.06830000 0.48591400
17.01780000 0.32500200
SP 6
292.71800000 -0.00278094 0.00443826
69.87310000 -0.03571460 0.03266790
22.33630000 -0.11498500 0.13472100
8.15039000 0.09356340 0.32867800
3.13458000 0.60301700 0.44964000
1.22543000 0.41895900 0.26137200
SP 3
1.72738000 -0.24463000 -0.01779510
0.57292200 0.00431572 0.25353900
0.22219200 1.09818000 0.80066900
SP 1
0.07783690
P 6-31G DGauss4.0
4 shells
S 6
19413.30000000 0.00185160
2909.42000000 0.01420620
661.36400000 0.06999950
185.75900000 0.24007900
59.19430000 0.48476200
20.03100000 0.33520000
SP 6
339.47800000 -0.00278217 0.00456462
81.01010000 -0.03604990 0.03369360
25.87800000 -0.11663100 0.13975500
9.45221000 0.09683280 0.33936200
3.66566000 0.61441800 0.45092100
1.46746000 0.40379800 0.23858600
SP 3
2.15623000 -0.25292300 -0.01776530
0.74899700 0.03285170 0.27405800
0.28314500 1.08125000 0.78542100
SP 1
0.09983170
S 6-31G DGauss4.0
4 shells
S 6
21917.10000000 0.00186900
3301.49000000 0.01423000
754.14600000 0.06969600
212.71100000 0.23848700
67.98960000 0.48330700
23.05150000 0.33807400
SP 6
423.73500000 -0.00237670 0.00406100
100.71000000 -0.03169300 0.03068100
32.15990000 -0.11331700 0.13045200
11.80790000 0.05609000 0.32720500
4.63110000 0.59225500 0.45285100
1.87025000 0.45500600 0.25604200
SP 3
2.61584000 -0.25037400 -0.01451100
0.92216700 0.06695700 0.31026300
0.34128700 1.05451000 0.75448300
SP 1
0.11716700
Cl 6-31G DGauss4.0
4 shells
S 6
25180.10000000 0.00183300
3780.35000000 0.01403400
860.47400000 0.06909700
242.14500000 0.23745200
77.33490000 0.48303400
26.24700000 0.33985600
SP 6
491.76500000 -0.00229740 0.00398940
116.98400000 -0.03071400 0.03031800
37.41530000 -0.11252800 0.12988000
13.78340000 0.04501600 0.32795100
5.45215000 0.58935300 0.45352700
2.22588000 0.46520600 0.25215400
SP 3
3.18649000 -0.25183000 -0.01429900
1.14427000 0.06158900 0.32357200
0.42037700 1.06018000 0.74350700
SP 1
0.14265700
Ar 6-31G DGauss4.0
4 shells
S 6
28348.30000000 0.00182526
4257.62000000 0.01396860
969.85700000 0.06870730
273.26300000 0.23620400
87.36950000 0.48221400
29.68670000 0.34204300
SP 6
575.89100000 -0.00215972 0.00380665
136.81600000 -0.02907750 0.02923050
43.80980000 -0.11082700 0.12646700
16.20940000 0.02769990 0.32351000
6.46084000 0.57761300 0.45489600
2.65114000 0.48868800 0.25663000
SP 3
3.86028000 -0.25559200 -0.01591970
1.41373000 0.03780660 0.32464600
0.51664600 1.08056000 0.74399000
SP 1
0.17388800
#
#
# 6-31G*
# Atomic Orbital
# Gaussian Basis Sets
#
#
H 6-31G* DGauss4.0
2 shells
S 3
18.73113700 0.03349460
2.82539370 0.23472695
0.64012170 0.81375733
S 1
0.16127780
He 6-31G* DGauss4.0
2 shells
S 3
38.42163400 0.02376600
5.77803000 0.15467900
1.24177400 0.46963000
S 1
0.29796400
Li 6-31G* DGauss4.0
4 shells
S 6
642.41892000 0.00214260
96.79851500 0.01620890
22.09112100 0.07731560
6.20107030 0.24578600
1.93511770 0.47018900
0.63673580 0.34547080
SP 3
2.32491840 -0.03509170 0.00894150
0.63243060 -0.19123280 0.14100950
0.07905340 1.08398780 0.94536370
SP 1
0.03596200
D 1
0.20000000
Be 6-31G* DGauss4.0
4 shells
S 6
1264.58570000 0.00194480
189.93681000 0.01483510
43.15908900 0.07209060
12.09866300 0.23715420
3.80632320 0.46919870
1.27289030 0.35652020
SP 3
3.19646310 -0.11264870 0.05598020
0.74781330 -0.22950640 0.26155060
0.21996630 1.18691670 0.79397230
SP 1
0.08230990
D 1
0.40000000
B 6-31G* DGauss4.0
4 shells
S 6
2068.88230000 0.00186630
310.64957000 0.01425150
70.68303300 0.06955160
19.86108000 0.23257290
6.29930480 0.46707870
2.12702700 0.36343140
SP 3
4.72797100 -0.13039380 0.07459760
1.19033770 -0.13078890 0.30784670
0.35941170 1.13094440 0.74345680
SP 1
0.12675120
D 1
0.60000000
C 6-31G* DGauss4.0
4 shells
S 6
3047.52490000 0.00183470
457.36951000 0.01403730
103.94869000 0.06884260
29.21015500 0.23218440
9.28666300 0.46794130
3.16392700 0.36231200
SP 3
7.86827240 -0.11933240 0.06899910
1.88128850 -0.16085420 0.31642400
0.54424930 1.14345640 0.74430830
SP 1
0.16871440
D 1
0.80000000
N 6-31G* DGauss4.0
4 shells
S 6
4173.51100000 0.00183480
627.45790000 0.01399500
142.90210000 0.06858700
40.23433000 0.23224100
12.82021000 0.46907000
4.39043700 0.36045500
SP 3
11.62635800 -0.11496100 0.06758000
2.71628000 -0.16911800 0.32390700
0.77221800 1.14585200 0.74089500
SP 1
0.21203130
D 1
0.80000000
O 6-31G* DGauss4.0
4 shells
S 6
5484.67170000 0.00183110
825.23495000 0.01395010
188.04696000 0.06844510
52.96450000 0.23271430
16.89757000 0.47019300
5.79963530 0.35852090
SP 3
15.53961600 -0.11077750 0.07087430
3.59993360 -0.14802630 0.33975280
1.01376180 1.13076700 0.72715860
SP 1
0.27000580
D 1
0.80000000
F 6-31G* DGauss4.0
4 shells
S 6
7001.71309000 0.00181962
1051.36609000 0.01391608
239.28569000 0.06840532
67.39744530 0.23318576
21.51995730 0.47126744
7.40310130 0.35661855
SP 3
20.84795280 -0.10850698 0.07162872
4.80830834 -0.14645166 0.34591210
1.34406986 1.12868858 0.72246996
SP 1
0.35815139
D 1
0.80000000
Ne 6-31G* DGauss4.0
4 shells
S 6
8425.85153000 0.00188435
1268.51940000 0.01433690
289.62141400 0.07010962
81.85900400 0.23737327
26.25150790 0.47300713
9.09472051 0.34840124
SP 3
26.53213100 -0.10711829 0.07190959
6.10175501 -0.14616382 0.34951337
1.69627153 1.12777350 0.71994051
SP 1
0.44581870
D 1
0.80000000
Na 6-31G* DGauss4.0
5 shells
S 6
9993.20000000 0.00193770
1499.89000000 0.01480700
341.95100000 0.07270600
94.67970000 0.25262900
29.73450000 0.49324200
10.00630000 0.31316900
SP 6
150.96300000 -0.00354210 0.00500170
35.58780000 -0.04395900 0.03551100
11.16830000 -0.10975210 0.14282500
3.90201000 0.18739800 0.33862000
1.38177000 0.64669900 0.45157900
0.46638200 0.30605800 0.27327100
SP 3
0.49796600 -0.24850300 -0.02302300
0.08435300 -0.13170400 0.95035900
0.06663500 1.23352000 0.05985800
SP 1
0.02595440
D 1
0.17500000
Mg 6-31G* DGauss4.0
5 shells
S 6
11722.80000000 0.00197780
1759.93000000 0.01511400
400.84600000 0.07391100
112.80700000 0.24919100
35.99970000 0.48792800
12.18280000 0.31966200
SP 6
189.18000000 -0.00323720 0.00492810
45.21190000 -0.04100800 0.03498900
14.35630000 -0.11260000 0.14072500
5.13886000 0.14863300 0.33364200
1.90652000 0.61649700 0.44494000
0.70588700 0.36482900 0.26925400
SP 3
0.92934000 -0.21229000 -0.02241900
0.26903500 -0.10798500 0.19227000
0.11737900 1.17584000 0.84618100
SP 1
0.04210610
D 1
0.17500000
Al 6-31G* DGauss4.0
5 shells
S 6
13983.10000000 0.00194267
2098.75000000 0.01485990
477.70500000 0.07284940
134.36000000 0.24683000
42.87090000 0.48725800
14.51890000 0.32349600
SP 6
239.66800000 -0.00292619 0.00460285
57.44190000 -0.03740800 0.03319900
18.28590000 -0.11448700 0.13628200
6.59914000 0.11563500 0.33047600
2.49049000 0.61259500 0.44914600
0.94454000 0.39379900 0.26570400
SP 3
1.27790000 -0.22760600 -0.01751300
0.39759000 0.00144583 0.24453300
0.16009500 1.09279000 0.80493400
SP 1
0.05565770
D 1
0.32500000
Si 6-31G* DGauss4.0
5 shells
S 6
16115.90000000 0.00195948
2425.58000000 0.01492880
553.86700000 0.07284780
156.34000000 0.24613000
50.06830000 0.48591400
17.01780000 0.32500200
SP 6
292.71800000 -0.00278094 0.00443826
69.87310000 -0.03571460 0.03266790
22.33630000 -0.11498500 0.13472100
8.15039000 0.09356340 0.32867800
3.13458000 0.60301700 0.44964000
1.22543000 0.41895900 0.26137200
SP 3
1.72738000 -0.24463000 -0.01779510
0.57292200 0.00431572 0.25353900
0.22219200 1.09818000 0.80066900
SP 1
0.07783690
D 1
0.45000000
P 6-31G* DGauss4.0
5 shells
S 6
19413.30000000 0.00185160
2909.42000000 0.01420620
661.36400000 0.06999950
185.75900000 0.24007900
59.19430000 0.48476200
20.03100000 0.33520000
SP 6
339.47800000 -0.00278217 0.00456462
81.01010000 -0.03604990 0.03369360
25.87800000 -0.11663100 0.13975500
9.45221000 0.09683280 0.33936200
3.66566000 0.61441800 0.45092100
1.46746000 0.40379800 0.23858600
SP 3
2.15623000 -0.25292300 -0.01776530
0.74899700 0.03285170 0.27405800
0.28314500 1.08125000 0.78542100
SP 1
0.09983170
D 1
0.55000000
S 6-31G* DGauss4.0
5 shells
S 6
21917.10000000 0.00186900
3301.49000000 0.01423000
754.14600000 0.06969600
212.71100000 0.23848700
67.98960000 0.48330700
23.05150000 0.33807400
SP 6
423.73500000 -0.00237670 0.00406100
100.71000000 -0.03169300 0.03068100
32.15990000 -0.11331700 0.13045200
11.80790000 0.05609000 0.32720500
4.63110000 0.59225500 0.45285100
1.87025000 0.45500600 0.25604200
SP 3
2.61584000 -0.25037400 -0.01451100
0.92216700 0.06695700 0.31026300
0.34128700 1.05451000 0.75448300
SP 1
0.11716700
D 1
0.65000000
Cl 6-31G* DGauss4.0
5 shells
S 6
25180.10000000 0.00183300
3780.35000000 0.01403400
860.47400000 0.06909700
242.14500000 0.23745200
77.33490000 0.48303400
26.24700000 0.33985600
SP 6
491.76500000 -0.00229740 0.00398940
116.98400000 -0.03071400 0.03031800
37.41530000 -0.11252800 0.12988000
13.78340000 0.04501600 0.32795100
5.45215000 0.58935300 0.45352700
2.22588000 0.46520600 0.25215400
SP 3
3.18649000 -0.25183000 -0.01429900
1.14427000 0.06158900 0.32357200
0.42037700 1.06018000 0.74350700
SP 1
0.14265700
D 1
0.75000000
Ar 6-31G* DGauss4.0
5 shells
S 6
28348.30000000 0.00182526
4257.62000000 0.01396860
969.85700000 0.06870730
273.26300000 0.23620400
87.36950000 0.48221400
29.68670000 0.34204300
SP 6
575.89100000 -0.00215972 0.00380665
136.81600000 -0.02907750 0.02923050
43.80980000 -0.11082700 0.12646700
16.20940000 0.02769990 0.32351000
6.46084000 0.57761300 0.45489600
2.65114000 0.48868800 0.25663000
SP 3
3.86028000 -0.25559200 -0.01591970
1.41373000 0.03780660 0.32464600
0.51664600 1.08056000 0.74399000
SP 1
0.17388800
D 1
0.85000000
#
#
# 6-31G**
# Atomic Orbital
# Gaussian Basis Sets
#
#
H 6-31G** DGauss4.0
3 shells
S 3
18.73113700 0.03349460
2.82539370 0.23472695
0.64012170 0.81375733
S 1
0.16127780
P 1
1.10000000
He 6-31G** DGauss4.0
3 shells
S 3
38.42163400 0.02376600
5.77803000 0.15467900
1.24177400 0.46963000
S 1
0.29796400
P 1
1.10000000
Li 6-31G** DGauss4.0
4 shells
S 6
642.41892000 0.00214260
96.79851500 0.01620890
22.09112100 0.07731560
6.20107030 0.24578600
1.93511770 0.47018900
0.63673580 0.34547080
SP 3
2.32491840 -0.03509170 0.00894150
0.63243060 -0.19123280 0.14100950
0.07905340 1.08398780 0.94536370
SP 1
0.03596200
D 1
0.20000000
Be 6-31G** DGauss4.0
4 shells
S 6
1264.58570000 0.00194480
189.93681000 0.01483510
43.15908900 0.07209060
12.09866300 0.23715420
3.80632320 0.46919870
1.27289030 0.35652020
SP 3
3.19646310 -0.11264870 0.05598020
0.74781330 -0.22950640 0.26155060
0.21996630 1.18691670 0.79397230
SP 1
0.08230990
D 1
0.40000000
B 6-31G** DGauss4.0
4 shells
S 6
2068.88230000 0.00186630
310.64957000 0.01425150
70.68303300 0.06955160
19.86108000 0.23257290
6.29930480 0.46707870
2.12702700 0.36343140
SP 3
4.72797100 -0.13039380 0.07459760
1.19033770 -0.13078890 0.30784670
0.35941170 1.13094440 0.74345680
SP 1
0.12675120
D 1
0.60000000
C 6-31G** DGauss4.0
4 shells
S 6
3047.52490000 0.00183470
457.36951000 0.01403730
103.94869000 0.06884260
29.21015500 0.23218440
9.28666300 0.46794130
3.16392700 0.36231200
SP 3
7.86827240 -0.11933240 0.06899910
1.88128850 -0.16085420 0.31642400
0.54424930 1.14345640 0.74430830
SP 1
0.16871440
D 1
0.80000000
N 6-31G** DGauss4.0
4 shells
S 6
4173.51100000 0.00183480
627.45790000 0.01399500
142.90210000 0.06858700
40.23433000 0.23224100
12.82021000 0.46907000
4.39043700 0.36045500
SP 3
11.62635800 -0.11496100 0.06758000
2.71628000 -0.16911800 0.32390700
0.77221800 1.14585200 0.74089500
SP 1
0.21203130
D 1
0.80000000
O 6-31G** DGauss4.0
4 shells
S 6
5484.67170000 0.00183110
825.23495000 0.01395010
188.04696000 0.06844510
52.96450000 0.23271430
16.89757000 0.47019300
5.79963530 0.35852090
SP 3
15.53961600 -0.11077750 0.07087430
3.59993360 -0.14802630 0.33975280
1.01376180 1.13076700 0.72715860
SP 1
0.27000580
D 1
0.80000000
F 6-31G** DGauss4.0
4 shells
S 6
7001.71309000 0.00181962
1051.36609000 0.01391608
239.28569000 0.06840532
67.39744530 0.23318576
21.51995730 0.47126744
7.40310130 0.35661855
SP 3
20.84795280 -0.10850698 0.07162872
4.80830834 -0.14645166 0.34591210
1.34406986 1.12868858 0.72246996
SP 1
0.35815139
D 1
0.80000000
Ne 6-31G** DGauss4.0
4 shells
S 6
8425.85153000 0.00188435
1268.51940000 0.01433690
289.62141400 0.07010962
81.85900400 0.23737327
26.25150790 0.47300713
9.09472051 0.34840124
SP 3
26.53213100 -0.10711829 0.07190959
6.10175501 -0.14616382 0.34951337
1.69627153 1.12777350 0.71994051
SP 1
0.44581870
D 1
0.80000000
Na 6-31G** DGauss4.0
5 shells
S 6
9993.20000000 0.00193770
1499.89000000 0.01480700
341.95100000 0.07270600
94.67970000 0.25262900
29.73450000 0.49324200
10.00630000 0.31316900
SP 6
150.96300000 -0.00354210 0.00500170
35.58780000 -0.04395900 0.03551100
11.16830000 -0.10975210 0.14282500
3.90201000 0.18739800 0.33862000
1.38177000 0.64669900 0.45157900
0.46638200 0.30605800 0.27327100
SP 3
0.49796600 -0.24850300 -0.02302300
0.08435300 -0.13170400 0.95035900
0.06663500 1.23352000 0.05985800
SP 1
0.02595440
D 1
0.17500000
Mg 6-31G** DGauss4.0
5 shells
S 6
11722.80000000 0.00197780
1759.93000000 0.01511400
400.84600000 0.07391100
112.80700000 0.24919100
35.99970000 0.48792800
12.18280000 0.31966200
SP 6
189.18000000 -0.00323720 0.00492810
45.21190000 -0.04100800 0.03498900
14.35630000 -0.11260000 0.14072500
5.13886000 0.14863300 0.33364200
1.90652000 0.61649700 0.44494000
0.70588700 0.36482900 0.26925400
SP 3
0.92934000 -0.21229000 -0.02241900
0.26903500 -0.10798500 0.19227000
0.11737900 1.17584000 0.84618100
SP 1
0.04210610
D 1
0.17500000
Al 6-31G** DGauss4.0
5 shells
S 6
13983.10000000 0.00194267
2098.75000000 0.01485990
477.70500000 0.07284940
134.36000000 0.24683000
42.87090000 0.48725800
14.51890000 0.32349600
SP 6
239.66800000 -0.00292619 0.00460285
57.44190000 -0.03740800 0.03319900
18.28590000 -0.11448700 0.13628200
6.59914000 0.11563500 0.33047600
2.49049000 0.61259500 0.44914600
0.94454000 0.39379900 0.26570400
SP 3
1.27790000 -0.22760600 -0.01751300
0.39759000 0.00144583 0.24453300
0.16009500 1.09279000 0.80493400
SP 1
0.05565770
D 1
0.32500000
Si 6-31G** DGauss4.0
5 shells
S 6
16115.90000000 0.00195948
2425.58000000 0.01492880
553.86700000 0.07284780
156.34000000 0.24613000
50.06830000 0.48591400
17.01780000 0.32500200
SP 6
292.71800000 -0.00278094 0.00443826
69.87310000 -0.03571460 0.03266790
22.33630000 -0.11498500 0.13472100
8.15039000 0.09356340 0.32867800
3.13458000 0.60301700 0.44964000
1.22543000 0.41895900 0.26137200
SP 3
1.72738000 -0.24463000 -0.01779510
0.57292200 0.00431572 0.25353900
0.22219200 1.09818000 0.80066900
SP 1
0.07783690
D 1
0.45000000
P 6-31G** DGauss4.0
5 shells
S 6
19413.30000000 0.00185160
2909.42000000 0.01420620
661.36400000 0.06999950
185.75900000 0.24007900
59.19430000 0.48476200
20.03100000 0.33520000
SP 6
339.47800000 -0.00278217 0.00456462
81.01010000 -0.03604990 0.03369360
25.87800000 -0.11663100 0.13975500
9.45221000 0.09683280 0.33936200
3.66566000 0.61441800 0.45092100
1.46746000 0.40379800 0.23858600
SP 3
2.15623000 -0.25292300 -0.01776530
0.74899700 0.03285170 0.27405800
0.28314500 1.08125000 0.78542100
SP 1
0.09983170
D 1
0.55000000
S 6-31G** DGauss4.0
5 shells
S 6
21917.10000000 0.00186900
3301.49000000 0.01423000
754.14600000 0.06969600
212.71100000 0.23848700
67.98960000 0.48330700
23.05150000 0.33807400
SP 6
423.73500000 -0.00237670 0.00406100
100.71000000 -0.03169300 0.03068100
32.15990000 -0.11331700 0.13045200
11.80790000 0.05609000 0.32720500
4.63110000 0.59225500 0.45285100
1.87025000 0.45500600 0.25604200
SP 3
2.61584000 -0.25037400 -0.01451100
0.92216700 0.06695700 0.31026300
0.34128700 1.05451000 0.75448300
SP 1
0.11716700
D 1
0.65000000
Cl 6-31G** DGauss4.0
5 shells
S 6
25180.10000000 0.00183300
3780.35000000 0.01403400
860.47400000 0.06909700
242.14500000 0.23745200
77.33490000 0.48303400
26.24700000 0.33985600
SP 6
491.76500000 -0.00229740 0.00398940
116.98400000 -0.03071400 0.03031800
37.41530000 -0.11252800 0.12988000
13.78340000 0.04501600 0.32795100
5.45215000 0.58935300 0.45352700
2.22588000 0.46520600 0.25215400
SP 3
3.18649000 -0.25183000 -0.01429900
1.14427000 0.06158900 0.32357200
0.42037700 1.06018000 0.74350700
SP 1
0.14265700
D 1
0.75000000
Ar 6-31G** DGauss4.0
5 shells
S 6
28348.30000000 0.00182526
4257.62000000 0.01396860
969.85700000 0.06870730
273.26300000 0.23620400
87.36950000 0.48221400
29.68670000 0.34204300
SP 6
575.89100000 -0.00215972 0.00380665
136.81600000 -0.02907750 0.02923050
43.80980000 -0.11082700 0.12646700
16.20940000 0.02769990 0.32351000
6.46084000 0.57761300 0.45489600
2.65114000 0.48868800 0.25663000
SP 3
3.86028000 -0.25559200 -0.01591970
1.41373000 0.03780660 0.32464600
0.51664600 1.08056000 0.74399000
SP 1
0.17388800
D 1
0.85000000
#
#
# 6-311G
# Atomic Orbital
# Gaussian Basis Sets
#
#
H 6-311G DGauss4.0
3 shells
S 3
33.86500000 0.02549380
5.09479000 0.19037300
1.15879000 0.85216100
S 1
0.32584000
S 1
0.10274100
He 6-311G DGauss4.0
3 shells
S 3
98.12430000 0.02874520
14.76890000 0.20806100
3.31883000 0.83763500
S 1
0.87404700
S 1
0.24456400
Li 6-311G DGauss4.0
4 shells
S 6
900.46000000 0.00228704
134.43300000 0.01763500
30.43650000 0.08734340
8.62639000 0.28097700
2.48332000 0.65874100
0.30317900 0.11871200
SP 3
4.86890000 0.09332930 0.03276610
0.85692400 0.94304500 0.15979200
0.24322700 -0.00279827 0.88566700
SP 1
0.06350700
SP 1
0.02436830
Be 6-311G DGauss4.0
4 shells
S 6
1682.80000000 0.00228574
251.71500000 0.01759380
57.41160000 0.08633150
16.51710000 0.28183500
4.85364000 0.64059400
0.62686300 0.14446700
SP 3
8.30938000 0.10862100 0.03613440
1.74075000 0.92730100 0.21695800
0.48581600 -0.00297169 0.84183900
SP 1
0.16361300
SP 1
0.05672850
B 6-311G DGauss4.0
4 shells
S 6
2858.89000000 0.00215375
428.14000000 0.01658230
97.52820000 0.08218700
27.96930000 0.27661800
8.21577000 0.62931600
1.11278000 0.17377000
SP 3
13.24150000 0.11744300 0.04181000
3.00166000 0.91800200 0.23657500
0.91285600 -0.00265105 0.81621400
SP 1
0.31545400
SP 1
0.09885630
C 6-311G DGauss4.0
4 shells
S 6
4563.24000000 0.00196665
682.02400000 0.01523060
154.97300000 0.07612690
44.45530000 0.26080100
13.02900000 0.61646200
1.82773000 0.22100600
SP 3
20.96420000 0.11466000 0.04024870
4.80331000 0.91999900 0.23759400
1.45933000 -0.00303068 0.81585400
SP 1
0.48345600
SP 1
0.14558500
N 6-311G DGauss4.0
4 shells
S 6
6293.48000000 0.00196979
949.04400000 0.01496130
218.77600000 0.07350060
63.69160000 0.24893700
18.82820000 0.60246000
2.72023000 0.25620200
SP 3
30.63310000 0.11190600 0.03831190
7.02614000 0.92166600 0.23740300
2.11205000 -0.00256919 0.81759200
SP 1
0.68400900
SP 1
0.20087800
O 6-311G DGauss4.0
4 shells
S 6
8588.50000000 0.00189515
1297.23000000 0.01438590
299.29600000 0.07073200
87.37710000 0.24000100
25.67890000 0.59479700
3.74004000 0.28080200
SP 3
42.11750000 0.11388900 0.03651140
9.62837000 0.92081100 0.23715300
2.85332000 -0.00327447 0.81970200
SP 1
0.90566100
SP 1
0.25561100
F 6-311G DGauss4.0
4 shells
S 6
11427.10000000 0.00180093
1722.35000000 0.01374190
395.74600000 0.06813340
115.13900000 0.23332500
33.60260000 0.58908600
4.91901000 0.29950500
SP 3
55.44410000 0.11453600 0.03546090
12.63230000 0.92051200 0.23745100
3.71756000 -0.00337804 0.82045800
SP 1
1.16545000
SP 1
0.32189200
Ne 6-311G DGauss4.0
4 shells
S 6
13995.70000000 0.00183276
2117.10000000 0.01388270
490.42500000 0.06806870
143.83300000 0.23132800
41.92650000 0.58589000
6.15684000 0.30588300
SP 3
69.12110000 0.11914900 0.03565740
15.83500000 0.91737500 0.23947700
4.67326000 -0.00405839 0.81846100
SP 1
1.45756000
SP 1
0.39705700
Na 6-311G DGauss4.0
11 shells
S 6
36166.40000000 0.00103200
5372.58000000 0.00807100
1213.21000000 0.04212900
339.62300000 0.16978900
109.55300000 0.51462100
38.77730000 0.37981700
S 3
38.77730000 0.37476200
14.57590000 0.57576900
5.26993000 0.11293300
S 1
1.82777000
S 1
0.61994800
S 1
0.05724000
S 1
0.02404800
P 4
144.64500000 1.00000000
33.90740000 1.00000000
10.62850000 1.00000000
3.82389000 1.00000000
P 2
1.44429000 0.01148500
0.55262100 0.08238300
P 1
0.18872000
P 1
0.04650100
P 1
0.01628500
Mg 6-311G DGauss4.0
11 shells
S 6
43866.50000000 0.00091800
6605.37000000 0.00704700
1513.26000000 0.03594100
432.31700000 0.14146100
142.14900000 0.42676400
51.39830000 0.49797500
S 3
51.39830000 0.25135500
19.91960000 0.61867100
8.02474000 0.18841700
S 1
2.50817000
S 1
0.87153100
S 1
0.10818800
S 1
0.04013000
P 4
193.85400000 1.00000000
45.44200000 1.00000000
14.18640000 1.00000000
5.05751000 1.00000000
P 2
1.88861000 0.01018800
0.72265200 0.07536000
P 1
0.23641700
P 1
0.09335800
P 1
0.03480900
Al 6-311G DGauss4.0
11 shells
S 6
54866.48900000 0.00083900
8211.76650000 0.00652700
1866.17610000 0.03366600
531.12934000 0.13290200
175.11797000 0.40126600
64.00550000 0.53133800
S 3
64.00550000 0.20230500
25.29250700 0.62479000
10.53491000 0.22743900
S 1
3.20671100
S 1
1.15255500
S 1
0.17667800
S 1
0.65237000
P 4
259.28362000 1.00000000
61.07687000 1.00000000
19.30323700 1.00000000
7.01088200 1.00000000
P 2
2.67386500 0.00944800
1.03659600 0.07097400
P 1
0.31681900
P 1
0.11425700
P 1
0.04139700
Si 6-311G DGauss4.0
11 shells
S 6
69379.23000000 0.00075700
10354.94000000 0.00593200
2333.87960000 0.03108800
657.14295000 0.12496700
214.30113000 0.38689700
77.62916800 0.55488800
S 3
77.62916800 0.17788100
30.63080700 0.62776500
12.80129500 0.24762300
S 1
3.92686600
S 1
1.45234300
S 1
0.25623400
S 1
0.09427900
P 4
335.48319000 1.00000000
78.90036600 1.00000000
24.98815000 1.00000000
9.21971100 1.00000000
P 2
3.62114000 0.00886600
1.45131000 0.06829900
P 1
0.50497700
P 1
0.18631700
P 1
0.06543200
P 6-311G DGauss4.0
11 shells
S 6
77492.40000000 0.00078100
11605.80000000 0.00606800
2645.96000000 0.03116000
7549.76000000 0.12343100
248.75500000 0.37820900
91.15650000 0.56326200
S 3
91.15650000 0.16025500
36.22570000 0.62764700
15.21130000 0.26384900
S 1
4.79417000
S 1
1.80793000
S 1
0.35681600
S 1
0.11478300
P 4
384.84300000 1.00000000
90.55210000 1.00000000
29.13390000 1.00000000
10.88620000 1.00000000
P 2
4.35259000 0.00920600
1.77706000 0.06987400
P 1
0.69700500
P 1
0.25353200
P 1
0.06849300
S 6-311G DGauss4.0
11 shells
S 6
93413.40000000 0.00074300
13961.70000000 0.00579300
3169.91000000 0.02995400
902.45600000 0.11902800
297.15800000 0.36843200
108.70200000 0.57729900
S 3
108.70200000 0.14318600
43.15530000 0.62446500
18.10790000 0.28336600
S 1
5.56009000
S 1
2.13183000
S 1
0.42040300
S 1
0.13604500
P 4
495.04000000 1.00000000
117.22100000 1.00000000
37.77490000 1.00000000
14.05840000 1.00000000
P 2
5.56574000 0.00830900
2.26297000 0.06402400
P 1
0.80799400
P 1
0.27746000
P 1
0.07714100
Cl 6-311G DGauss4.0
11 shells
S 6
105819.00000000 0.00073800
15872.00000000 0.00571800
3619.65000000 0.02949500
1030.80000000 0.11728600
339.90800000 0.36294900
124.53800000 0.58414900
S 3
124.53800000 0.13417700
49.51350000 0.62425000
20.80560000 0.29175600
S 1
6.58346000
S 1
2.56468000
S 1
0.55976300
S 1
0.18327300
P 5
589.77600000 1.00000000
139.84900000 1.00000000
45.14130000 1.00000000
16.87330000 1.00000000
6.74110000 0.00239100
P 2
6.74110000 0.01850400
2.77152000 0.08137700
P 1
1.02387000
P 1
0.38136800
P 1
0.10943700
Ar 6-311G DGauss4.0
11 shells
S 6
118022.38000000 0.00074700
17683.54100000 0.00579000
4027.76570000 0.02991900
1145.39770000 0.11920600
377.16375000 0.36902800
138.15969000 0.57645900
S 3
138.15969000 0.14392700
54.98911700 0.62293800
23.17066700 0.28396400
S 1
7.37786000
S 1
2.92368800
S 1
0.65040500
S 1
0.23282500
P 5
663.06201000 1.00000000
157.09281000 1.00000000
50.23110000 1.00000000
18.63534500 1.00000000
7.44653700 0.00308200
P 2
7.44653700 0.02416500
3.09569800 0.10822300
P 1
1.10646300
P 1
0.41560100
P 1
0.14544900
#
#
# 6-311G*
# Atomic Orbital
# Gaussian Basis Sets
#
#
H 6-311G* DGauss4.0
3 shells
S 3
33.86500000 0.02549380
5.09479000 0.19037300
1.15879000 0.85216100
S 1
0.32584000
S 1
0.10274100
He 6-311G* DGauss4.0
3 shells
S 3
98.12430000 0.02874520
14.76890000 0.20806100
3.31883000 0.83763500
S 1
0.87404700
S 1
0.24456400
Li 6-311G* DGauss4.0
5 shells
S 6
900.46000000 0.00228704
134.43300000 0.01763500
30.43650000 0.08734340
8.62639000 0.28097700
2.48332000 0.65874100
0.30317900 0.11871200
SP 3
4.86890000 0.09332930 0.03276610
0.85692400 0.94304500 0.15979200
0.24322700 -0.00279827 0.88566700
SP 1
0.06350700
SP 1
0.02436830
D 1
0.20000000
Be 6-311G* DGauss4.0
5 shells
S 6
1682.80000000 0.00228574
251.71500000 0.01759380
57.41160000 0.08633150
16.51710000 0.28183500
4.85364000 0.64059400
0.62686300 0.14446700
SP 3
8.30938000 0.10862100 0.03613440
1.74075000 0.92730100 0.21695800
0.48581600 -0.00297169 0.84183900
SP 1
0.16361300
SP 1
0.05672850
D 1
0.25500000
B 6-311G* DGauss4.0
5 shells
S 6
2858.89000000 0.00215375
428.14000000 0.01658230
97.52820000 0.08218700
27.96930000 0.27661800
8.21577000 0.62931600
1.11278000 0.17377000
SP 3
13.24150000 0.11744300 0.04181000
3.00166000 0.91800200 0.23657500
0.91285600 -0.00265105 0.81621400
SP 1
0.31545400
SP 1
0.09885630
D 1
0.40100000
C 6-311G* DGauss4.0
5 shells
S 6
4563.24000000 0.00196665
682.02400000 0.01523060
154.97300000 0.07612690
44.45530000 0.26080100
13.02900000 0.61646200
1.82773000 0.22100600
SP 3
20.96420000 0.11466000 0.04024870
4.80331000 0.91999900 0.23759400
1.45933000 -0.00303068 0.81585400
SP 1
0.48345600
SP 1
0.14558500
D 1
0.62600000
N 6-311G* DGauss4.0
5 shells
S 6
6293.48000000 0.00196979
949.04400000 0.01496130
218.77600000 0.07350060
63.69160000 0.24893700
18.82820000 0.60246000
2.72023000 0.25620200
SP 3
30.63310000 0.11190600 0.03831190
7.02614000 0.92166600 0.23740300
2.11205000 -0.00256919 0.81759200
SP 1
0.68400900
SP 1
0.20087800
D 1
0.91300000
O 6-311G* DGauss4.0
5 shells
S 6
8588.50000000 0.00189515
1297.23000000 0.01438590
299.29600000 0.07073200
87.37710000 0.24000100
25.67890000 0.59479700
3.74004000 0.28080200
SP 3
42.11750000 0.11388900 0.03651140
9.62837000 0.92081100 0.23715300
2.85332000 -0.00327447 0.81970200
SP 1
0.90566100
SP 1
0.25561100
D 1
1.29200000
F 6-311G* DGauss4.0
5 shells
S 6
11427.10000000 0.00180093
1722.35000000 0.01374190
395.74600000 0.06813340
115.13900000 0.23332500
33.60260000 0.58908600
4.91901000 0.29950500
SP 3
55.44410000 0.11453600 0.03546090
12.63230000 0.92051200 0.23745100
3.71756000 -0.00337804 0.82045800
SP 1
1.16545000
SP 1
0.32189200
D 1
1.75000000
Ne 6-311G* DGauss4.0
5 shells
S 6
13995.70000000 0.00183276
2117.10000000 0.01388270
490.42500000 0.06806870
143.83300000 0.23132800
41.92650000 0.58589000
6.15684000 0.30588300
SP 3
69.12110000 0.11914900 0.03565740
15.83500000 0.91737500 0.23947700
4.67326000 -0.00405839 0.81846100
SP 1
1.45756000
SP 1
0.39705700
D 1
2.30400000
Na 6-311G* DGauss4.0
12 shells
S 6
36166.40000000 0.00103200
5372.58000000 0.00807100
1213.21000000 0.04212900
339.62300000 0.16978900
109.55300000 0.51462100
38.77730000 0.37981700
S 3
38.77730000 0.37476200
14.57590000 0.57576900
5.26993000 0.11293300
S 1
1.82777000
S 1
0.61994800
S 1
0.05724000
S 1
0.02404800
P 4
144.64500000 1.00000000
33.90740000 1.00000000
10.62850000 1.00000000
3.82389000 1.00000000
P 2
1.44429000 0.01148500
0.55262100 0.08238300
P 1
0.18872000
P 1
0.04650100
P 1
0.01628500
D 1
0.17500000
Mg 6-311G* DGauss4.0
12 shells
S 6
43866.50000000 0.00091800
6605.37000000 0.00704700
1513.26000000 0.03594100
432.31700000 0.14146100
142.14900000 0.42676400
51.39830000 0.49797500
S 3
51.39830000 0.25135500
19.91960000 0.61867100
8.02474000 0.18841700
S 1
2.50817000
S 1
0.87153100
S 1
0.10818800
S 1
0.04013000
P 4
193.85400000 1.00000000
45.44200000 1.00000000
14.18640000 1.00000000
5.05751000 1.00000000
P 2
1.88861000 0.01018800
0.72265200 0.07536000
P 1
0.23641700
P 1
0.09335800
P 1
0.03480900
D 1
0.17500000
Al 6-311G* DGauss4.0
12 shells
S 6
54866.48900000 0.00083900
8211.76650000 0.00652700
1866.17610000 0.03366600
531.12934000 0.13290200
175.11797000 0.40126600
64.00550000 0.53133800
S 3
64.00550000 0.20230500
25.29250700 0.62479000
10.53491000 0.22743900
S 1
3.20671100
S 1
1.15255500
S 1
0.17667800
S 1
0.65237000
P 4
259.28362000 1.00000000
61.07687000 1.00000000
19.30323700 1.00000000
7.01088200 1.00000000
P 2
2.67386500 0.00944800
1.03659600 0.07097400
P 1
0.31681900
P 1
0.11425700
P 1
0.04139700
D 1
0.32500000
Si 6-311G* DGauss4.0
12 shells
S 6
69379.23000000 0.00075700
10354.94000000 0.00593200
2333.87960000 0.03108800
657.14295000 0.12496700
214.30113000 0.38689700
77.62916800 0.55488800
S 3
77.62916800 0.17788100
30.63080700 0.62776500
12.80129500 0.24762300
S 1
3.92686600
S 1
1.45234300
S 1
0.25623400
S 1
0.09427900
P 4
335.48319000 1.00000000
78.90036600 1.00000000
24.98815000 1.00000000
9.21971100 1.00000000
P 2
3.62114000 0.00886600
1.45131000 0.06829900
P 1
0.50497700
P 1
0.18631700
P 1
0.06543200
D 1
0.45000000
P 6-311G* DGauss4.0
12 shells
S 6
77492.40000000 0.00078100
11605.80000000 0.00606800
2645.96000000 0.03116000
7549.76000000 0.12343100
248.75500000 0.37820900
91.15650000 0.56326200
S 3
91.15650000 0.16025500
36.22570000 0.62764700
15.21130000 0.26384900
S 1
4.79417000
S 1
1.80793000
S 1
0.35681600
S 1
0.11478300
P 4
384.84300000 1.00000000
90.55210000 1.00000000
29.13390000 1.00000000
10.88620000 1.00000000
P 2
4.35259000 0.00920600
1.77706000 0.06987400
P 1
0.69700500
P 1
0.25353200
P 1
0.06849300
D 1
0.55000000
S 6-311G* DGauss4.0
12 shells
S 6
93413.40000000 0.00074300
13961.70000000 0.00579300
3169.91000000 0.02995400
902.45600000 0.11902800
297.15800000 0.36843200
108.70200000 0.57729900
S 3
108.70200000 0.14318600
43.15530000 0.62446500
18.10790000 0.28336600
S 1
5.56009000
S 1
2.13183000
S 1
0.42040300
S 1
0.13604500
P 4
495.04000000 1.00000000
117.22100000 1.00000000
37.77490000 1.00000000
14.05840000 1.00000000
P 2
5.56574000 0.00830900
2.26297000 0.06402400
P 1
0.80799400
P 1
0.27746000
P 1
0.07714100
D 1
0.65000000
Cl 6-311G* DGauss4.0
12 shells
S 6
105819.00000000 0.00073800
15872.00000000 0.00571800
3619.65000000 0.02949500
1030.80000000 0.11728600
339.90800000 0.36294900
124.53800000 0.58414900
S 3
124.53800000 0.13417700
49.51350000 0.62425000
20.80560000 0.29175600
S 1
6.58346000
S 1
2.56468000
S 1
0.55976300
S 1
0.18327300
P 5
589.77600000 1.00000000
139.84900000 1.00000000
45.14130000 1.00000000
16.87330000 1.00000000
6.74110000 0.00239100
P 2
6.74110000 0.01850400
2.77152000 0.08137700
P 1
1.02387000
P 1
0.38136800
P 1
0.10943700
D 1
0.75000000
Ar 6-311G* DGauss4.0
12 shells
S 6
118022.38000000 0.00074700
17683.54100000 0.00579000
4027.76570000 0.02991900
1145.39770000 0.11920600
377.16375000 0.36902800
138.15969000 0.57645900
S 3
138.15969000 0.14392700
54.98911700 0.62293800
23.17066700 0.28396400
S 1
7.37786000
S 1
2.92368800
S 1
0.65040500
S 1
0.23282500
P 5
663.06201000 1.00000000
157.09281000 1.00000000
50.23110000 1.00000000
18.63534500 1.00000000
7.44653700 0.00308200
P 2
7.44653700 0.02416500
3.09569800 0.10822300
P 1
1.10646300
P 1
0.41560100
P 1
0.14544900
D 1
0.85000000
#
#
# 6-311G**
# Atomic Orbital
# Gaussian Basis Sets
#
#
H 6-311G** DGauss4.0
4 shells
S 3
33.86500000 0.02549380
5.09479000 0.19037300
1.15879000 0.85216100
S 1
0.32584000
S 1
0.10274100
P 1
0.75000000
He 6-311G** DGauss4.0
4 shells
S 3
98.12430000 0.02874520
14.76890000 0.20806100
3.31883000 0.83763500
S 1
0.87404700
S 1
0.24456400
P 1
0.75000000
Li 6-311G** DGauss4.0
5 shells
S 6
900.46000000 0.00228704
134.43300000 0.01763500
30.43650000 0.08734340
8.62639000 0.28097700
2.48332000 0.65874100
0.30317900 0.11871200
SP 3
4.86890000 0.09332930 0.03276610
0.85692400 0.94304500 0.15979200
0.24322700 -0.00279827 0.88566700
SP 1
0.06350700
SP 1
0.02436830
D 1
0.20000000
Be 6-311G** DGauss4.0
5 shells
S 6
1682.80000000 0.00228574
251.71500000 0.01759380
57.41160000 0.08633150
16.51710000 0.28183500
4.85364000 0.64059400
0.62686300 0.14446700
SP 3
8.30938000 0.10862100 0.03613440
1.74075000 0.92730100 0.21695800
0.48581600 -0.00297169 0.84183900
SP 1
0.16361300
SP 1
0.05672850
D 1
0.25500000
B 6-311G** DGauss4.0
5 shells
S 6
2858.89000000 0.00215375
428.14000000 0.01658230
97.52820000 0.08218700
27.96930000 0.27661800
8.21577000 0.62931600
1.11278000 0.17377000
SP 3
13.24150000 0.11744300 0.04181000
3.00166000 0.91800200 0.23657500
0.91285600 -0.00265105 0.81621400
SP 1
0.31545400
SP 1
0.09885630
D 1
0.40100000
C 6-311G** DGauss4.0
5 shells
S 6
4563.24000000 0.00196665
682.02400000 0.01523060
154.97300000 0.07612690
44.45530000 0.26080100
13.02900000 0.61646200
1.82773000 0.22100600
SP 3
20.96420000 0.11466000 0.04024870
4.80331000 0.91999900 0.23759400
1.45933000 -0.00303068 0.81585400
SP 1
0.48345600
SP 1
0.14558500
D 1
0.62600000
N 6-311G** DGauss4.0
5 shells
S 6
6293.48000000 0.00196979
949.04400000 0.01496130
218.77600000 0.07350060
63.69160000 0.24893700
18.82820000 0.60246000
2.72023000 0.25620200
SP 3
30.63310000 0.11190600 0.03831190
7.02614000 0.92166600 0.23740300
2.11205000 -0.00256919 0.81759200
SP 1
0.68400900
SP 1
0.20087800
D 1
0.91300000
O 6-311G** DGauss4.0
5 shells
S 6
8588.50000000 0.00189515
1297.23000000 0.01438590
299.29600000 0.07073200
87.37710000 0.24000100
25.67890000 0.59479700
3.74004000 0.28080200
SP 3
42.11750000 0.11388900 0.03651140
9.62837000 0.92081100 0.23715300
2.85332000 -0.00327447 0.81970200
SP 1
0.90566100
SP 1
0.25561100
D 1
1.29200000
F 6-311G** DGauss4.0
5 shells
S 6
11427.10000000 0.00180093
1722.35000000 0.01374190
395.74600000 0.06813340
115.13900000 0.23332500
33.60260000 0.58908600
4.91901000 0.29950500
SP 3
55.44410000 0.11453600 0.03546090
12.63230000 0.92051200 0.23745100
3.71756000 -0.00337804 0.82045800
SP 1
1.16545000
SP 1
0.32189200
D 1
1.75000000
Ne 6-311G** DGauss4.0
5 shells
S 6
13995.70000000 0.00183276
2117.10000000 0.01388270
490.42500000 0.06806870
143.83300000 0.23132800
41.92650000 0.58589000
6.15684000 0.30588300
SP 3
69.12110000 0.11914900 0.03565740
15.83500000 0.91737500 0.23947700
4.67326000 -0.00405839 0.81846100
SP 1
1.45756000
SP 1
0.39705700
D 1
2.30400000
Na 6-311G** DGauss4.0
12 shells
S 6
36166.40000000 0.00103200
5372.58000000 0.00807100
1213.21000000 0.04212900
339.62300000 0.16978900
109.55300000 0.51462100
38.77730000 0.37981700
S 3
38.77730000 0.37476200
14.57590000 0.57576900
5.26993000 0.11293300
S 1
1.82777000
S 1
0.61994800
S 1
0.05724000
S 1
0.02404800
P 4
144.64500000 1.00000000
33.90740000 1.00000000
10.62850000 1.00000000
3.82389000 1.00000000
P 2
1.44429000 0.01148500
0.55262100 0.08238300
P 1
0.18872000
P 1
0.04650100
P 1
0.01628500
D 1
0.17500000
Mg 6-311G** DGauss4.0
12 shells
S 6
43866.50000000 0.00091800
6605.37000000 0.00704700
1513.26000000 0.03594100
432.31700000 0.14146100
142.14900000 0.42676400
51.39830000 0.49797500
S 3
51.39830000 0.25135500
19.91960000 0.61867100
8.02474000 0.18841700
S 1
2.50817000
S 1
0.87153100
S 1
0.10818800
S 1
0.04013000
P 4
193.85400000 1.00000000
45.44200000 1.00000000
14.18640000 1.00000000
5.05751000 1.00000000
P 2
1.88861000 0.01018800
0.72265200 0.07536000
P 1
0.23641700
P 1
0.09335800
P 1
0.03480900
D 1
0.17500000
Al 6-311G** DGauss4.0
12 shells
S 6
54866.48900000 0.00083900
8211.76650000 0.00652700
1866.17610000 0.03366600
531.12934000 0.13290200
175.11797000 0.40126600
64.00550000 0.53133800
S 3
64.00550000 0.20230500
25.29250700 0.62479000
10.53491000 0.22743900
S 1
3.20671100
S 1
1.15255500
S 1
0.17667800
S 1
0.65237000
P 4
259.28362000 1.00000000
61.07687000 1.00000000
19.30323700 1.00000000
7.01088200 1.00000000
P 2
2.67386500 0.00944800
1.03659600 0.07097400
P 1
0.31681900
P 1
0.11425700
P 1
0.04139700
D 1
0.32500000
Si 6-311G** DGauss4.0
12 shells
S 6
69379.23000000 0.00075700
10354.94000000 0.00593200
2333.87960000 0.03108800
657.14295000 0.12496700
214.30113000 0.38689700
77.62916800 0.55488800
S 3
77.62916800 0.17788100
30.63080700 0.62776500
12.80129500 0.24762300
S 1
3.92686600
S 1
1.45234300
S 1
0.25623400
S 1
0.09427900
P 4
335.48319000 1.00000000
78.90036600 1.00000000
24.98815000 1.00000000
9.21971100 1.00000000
P 2
3.62114000 0.00886600
1.45131000 0.06829900
P 1
0.50497700
P 1
0.18631700
P 1
0.06543200
D 1
0.45000000
P 6-311G** DGauss4.0
12 shells
S 6
77492.40000000 0.00078100
11605.80000000 0.00606800
2645.96000000 0.03116000
7549.76000000 0.12343100
248.75500000 0.37820900
91.15650000 0.56326200
S 3
91.15650000 0.16025500
36.22570000 0.62764700
15.21130000 0.26384900
S 1
4.79417000
S 1
1.80793000
S 1
0.35681600
S 1
0.11478300
P 4
384.84300000 1.00000000
90.55210000 1.00000000
29.13390000 1.00000000
10.88620000 1.00000000
P 2
4.35259000 0.00920600
1.77706000 0.06987400
P 1
0.69700500
P 1
0.25353200
P 1
0.06849300
D 1
0.55000000
S 6-311G** DGauss4.0
12 shells
S 6
93413.40000000 0.00074300
13961.70000000 0.00579300
3169.91000000 0.02995400
902.45600000 0.11902800
297.15800000 0.36843200
108.70200000 0.57729900
S 3
108.70200000 0.14318600
43.15530000 0.62446500
18.10790000 0.28336600
S 1
5.56009000
S 1
2.13183000
S 1
0.42040300
S 1
0.13604500
P 4
495.04000000 1.00000000
117.22100000 1.00000000
37.77490000 1.00000000
14.05840000 1.00000000
P 2
5.56574000 0.00830900
2.26297000 0.06402400
P 1
0.80799400
P 1
0.27746000
P 1
0.07714100
D 1
0.65000000
Cl 6-311G** DGauss4.0
12 shells
S 6
105819.00000000 0.00073800
15872.00000000 0.00571800
3619.65000000 0.02949500
1030.80000000 0.11728600
339.90800000 0.36294900
124.53800000 0.58414900
S 3
124.53800000 0.13417700
49.51350000 0.62425000
20.80560000 0.29175600
S 1
6.58346000
S 1
2.56468000
S 1
0.55976300
S 1
0.18327300
P 5
589.77600000 1.00000000
139.84900000 1.00000000
45.14130000 1.00000000
16.87330000 1.00000000
6.74110000 0.00239100
P 2
6.74110000 0.01850400
2.77152000 0.08137700
P 1
1.02387000
P 1
0.38136800
P 1
0.10943700
D 1
0.75000000
Ar 6-311G** DGauss4.0
12 shells
S 6
118022.38000000 0.00074700
17683.54100000 0.00579000
4027.76570000 0.02991900
1145.39770000 0.11920600
377.16375000 0.36902800
138.15969000 0.57645900
S 3
138.15969000 0.14392700
54.98911700 0.62293800
23.17066700 0.28396400
S 1
7.37786000
S 1
2.92368800
S 1
0.65040500
S 1
0.23282500
P 5
663.06201000 1.00000000
157.09281000 1.00000000
50.23110000 1.00000000
18.63534500 1.00000000
7.44653700 0.00308200
P 2
7.44653700 0.02416500
3.09569800 0.10822300
P 1
1.10646300
P 1
0.41560100
P 1
0.14544900
D 1
0.85000000
#
#
# P1
# Charge Density
# Gaussian Basis Sets
#
#
H P1 DGauss4.0
3 shells
S 1
16.00000000
S 1
1.60000000
S 1
0.32000000
He P1 DGauss4.0
3 shells
S 1
30.00000000
S 1
3.00000000
S 1
0.60000000
Li P1 DGauss4.0
7 shells
S 1
300.00000000
S 1
60.00000000
S 1
15.00000000
S 1
3.80000000
SPD 1
1.20000000
SPD 1
0.24000000
SPD 1
0.06000000
Be P1 DGauss4.0
7 shells
S 1
666.00000000
S 1
133.00000000
S 1
33.30000000
S 1
8.30000000
SPD 1
2.60000000
SPD 1
0.52000000
SPD 1
0.13000000
B P1 DGauss4.0
7 shells
S 1
1024.00000000
S 1
205.00000000
S 1
51.00000000
S 1
12.80000000
SPD 1
3.20000000
SPD 1
0.80000000
SPD 1
0.20000000
C P1 DGauss4.0
7 shells
S 1
1520.00000000
S 1
304.00000000
S 1
76.00000000
S 1
19.00000000
SPD 1
6.00000000
SPD 1
1.20000000
SPD 1
0.30000000
N P1 DGauss4.0
7 shells
S 1
2250.00000000
S 1
450.00000000
S 1
112.60000000
S 1
28.20000000
SPD 1
8.80000000
SPD 1
1.76000000
SPD 1
0.44000000
O P1 DGauss4.0
7 shells
S 1
2860.00000000
S 1
573.00000000
S 1
143.00000000
S 1
35.80000000
SPD 1
11.20000000
SPD 1
2.24000000
SPD 1
0.56000000
F P1 DGauss4.0
7 shells
S 1
3680.00000000
S 1
737.00000000
S 1
184.00000000
S 1
46.00000000
SPD 1
14.40000000
SPD 1
2.88000000
SPD 1
0.72000000
Ne P1 DGauss4.0
7 shells
S 1
4560.00000000
S 1
912.00000000
S 1
228.00000000
S 1
57.00000000
SPD 1
17.80000000
SPD 1
3.56000000
SPD 1
0.89000000
Na P1 DGauss4.0
9 shells
S 1
4900.00000000
S 1
976.00000000
S 1
244.00000000
S 1
61.00000000
S 1
15.40000000
SPD 1
4.80000000
SPD 1
0.96000000
SPD 1
0.24000000
SPD 1
0.06000000
Mg P1 DGauss4.0
9 shells
S 1
6560.00000000
S 1
1312.00000000
S 1
328.00000000
S 1
82.00000000
S 1
20.50000000
SPD 1
6.40000000
SPD 1
1.28000000
SPD 1
0.32000000
SPD 1
0.08000000
Al P1 DGauss4.0
9 shells
S 1
9040.00000000
S 1
1808.00000000
S 1
452.00000000
S 1
113.00000000
S 1
28.20000000
SPD 1
8.80000000
SPD 1
1.76000000
SPD 1
0.44000000
SPD 1
0.11000000
Si P1 DGauss4.0
9 shells
S 1
13100.00000000
S 1
2621.00000000
S 1
655.00000000
S 1
160.00000000
S 1
41.00000000
SPD 1
13.00000000
SPD 1
2.56000000
SPD 1
0.64000000
SPD 1
0.16000000
P P1 DGauss4.0
9 shells
S 1
16380.00000000
S 1
3277.00000000
S 1
820.00000000
S 1
205.00000000
S 1
51.00000000
SPD 1
16.00000000
SPD 1
3.20000000
SPD 1
0.80000000
SPD 1
0.20000000
S P1 DGauss4.0
9 shells
S 1
18880.00000000
S 1
3776.00000000
S 1
944.00000000
S 1
236.00000000
S 1
60.00000000
SPD 1
18.50000000
SPD 1
3.70000000
SPD 1
0.92000000
SPD 1
0.23000000
Cl P1 DGauss4.0
9 shells
S 1
23760.00000000
S 1
4751.00000000
S 1
1188.00000000
S 1
297.00000000
S 1
74.20000000
SPD 1
23.20000000
SPD 1
4.64000000
SPD 1
1.16000000
SPD 1
0.29000000
Ar P1 DGauss4.0
9 shells
S 1
28672.00000000
S 1
5734.00000000
S 1
1434.00000000
S 1
358.00000000
S 1
90.00000000
SPD 1
28.00000000
SPD 1
5.60000000
SPD 1
1.40000000
SPD 1
0.35000000
|
