File: Sadlej-pVTZ-J

package info (click to toggle)
ergo 3.5-1
  • links: PTS, VCS
  • area: main
  • in suites: buster, stretch
  • size: 17,044 kB
  • ctags: 6,813
  • sloc: cpp: 91,488; ansic: 15,728; sh: 6,416; makefile: 1,287; yacc: 123; lex: 108
file content (238 lines) | stat: -rw-r--r-- 14,236 bytes parent folder | download | duplicates (3)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
$Basis = Sadlej-pVTZ-J {previously sad-J}
 
$Elements supported
$H C N O S 
$
$ REFERENCE   P. F. Provasi, G. A. Aucar and S. P. A. Sauer, J. Chem. Phys. 115, 1324 (2001) 
$             A. J. Sadlej, Coll. Czech. Chem. Commun. 53,1995 (1988).
$             A. J. Sadlej, Theor. Chim. Acta 79, 123 (1991).
$
************************************************************************
a 1
$ HYDROGEN     (10s,4p) -> [6s,4p]
$ S-TYPE FUNCTIONS
   10    6    0
  64369.360000   0.4290D-06  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
   9735.731200   0.3152D-05  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
   1472.509000   0.00004345  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
    222.713910   0.0003685   0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     33.685014   0.004744    0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
      5.094788   0.03714     1.00000000  0.00000000  0.00000000  0.00000000  0.00000000
      1.158786   0.1561      0.00000000  1.00000000  0.00000000  0.00000000  0.00000000
      0.325840   0.2850      0.00000000  0.00000000  1.00000000  0.00000000  0.00000000
      0.102741   0.00000000  0.00000000  0.00000000  0.00000000  1.00000000  0.00000000
      0.032400   0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  1.00000000
$ P-TYPE FUNCTIONS
    4    4    0
      1.158800   1.00000000  0.00000000  0.00000000  0.00000000
      0.325800   0.00000000  1.00000000  0.00000000  0.00000000
      0.102700   0.00000000  0.00000000  1.00000000  0.00000000
      0.032400   0.00000000  0.00000000  0.00000000  1.00000000
a 6
$ CARBON       (14s,5p,4d) -> [9s,5p,4d]
$ S-TYPE FUNCTIONS
   14    9    0
 10559364.0000   0.7243D-07  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
 1576065.70000   0.5439D-06  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
 235239.830000   0.7599D-05  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
  35111.339000   0.00006578  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
   5240.635300   0.0008644   0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
    782.204800   0.007289    0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
    178.350830   0.03624     1.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
     50.815942   0.1306      0.00000000  1.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
     16.823562   0.3185      0.00000000  0.00000000  1.00000000  0.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
      6.175776   0.4379      0.00000000  0.00000000  0.00000000  1.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
      2.418049   0.2150      0.00000000  0.00000000  0.00000000  0.00000000  1.00000000
     0.00000000  0.00000000  0.00000000
      0.511900   0.01366     0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     1.00000000  0.00000000  0.00000000
      0.156590   0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  1.00000000  0.00000000
      0.047900   0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000  1.00000000
$ P-TYPE FUNCTIONS
    6    5    0
     18.841800   0.009572    0.00000000  0.00000000  0.00000000  0.00000000
      4.159240   0.05688     0.00000000  0.00000000  0.00000000  0.00000000
      1.206710   0.1904      1.00000000  0.00000000  0.00000000  0.00000000
      0.385540   0.3126      0.00000000  1.00000000  0.00000000  0.00000000
      0.121940   0.000000    0.00000000  0.00000000  1.00000000  0.00000000
      0.038568   0.000000    0.00000000  0.00000000  0.00000000  1.00000000
$ D-TYPE FUNCTIONS
    4    4    0
      1.206710   1.00000000  0.00000000  0.00000000  0.00000000
      0.385540   0.00000000  1.00000000  0.00000000  0.00000000
      0.121940   0.00000000  0.00000000  1.00000000  0.00000000
      0.038658   0.00000000  0.00000000  0.00000000  1.00000000
a 7
$ NITROGEN     (14s,5p,2d) -> [9s,5p,4d]
$ S-TYPE FUNCTIONS
   14    9    0
 15986424.0000   0.64613D-07 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
     0.00000000  0.00000000  0.00000000
 2398773.90000   0.4664D-06  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
     0.00000000  0.00000000  0.00000000
 359937.660000   0.6681D-05  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
     0.00000000  0.00000000  0.00000000
  54008.894000    0.00005595  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
     0.00000000  0.00000000  0.00000000
   8104.071600    0.0007481   0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
     0.00000000  0.00000000  0.00000000
   1216.021500    0.006131    0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
     0.00000000  0.00000000  0.00000000
    277.234280    0.03202     1.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
     0.00000000  0.00000000  0.00000000
     76.904023    0.1176      0.00000000  1.00000000  0.00000000  0.00000000  0.00000000 
     0.00000000  0.00000000  0.00000000
     25.874419    0.2934      0.00000000  0.00000000  1.00000000  0.00000000  0.00000000 
     0.00000000  0.00000000  0.00000000
      9.346767    0.4510      0.00000000  0.00000000  0.00000000  1.00000000  0.00000000 
     0.00000000  0.00000000  0.00000000
      3.579794    0.2422      0.00000000  0.00000000  0.00000000  0.00000000  1.00000000 
     0.00000000  0.00000000  0.00000000
      0.739610    0.01667     0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
     1.00000000  0.00000000  0.00000000
      0.222617    0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
     0.00000000  1.00000000  0.00000000
      0.067006    0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
     0.00000000  0.00000000  1.00000000
$ P-TYPE FUNCTIONS
    6    5    0
     26.868987   0.01025     0.00000000  0.00000000  0.00000000  0.00000000
      5.991227   0.06293     0.00000000  0.00000000  0.00000000  0.00000000
      1.750842   0.2029      1.00000000  0.00000000  0.00000000  0.00000000
      0.560511   0.3292      0.00000000  1.00000000  0.00000000  0.00000000
      0.175948   0.0         0.00000000  0.00000000  1.00000000  0.00000000
      0.055231   0.0         0.00000000  0.00000000  0.00000000  1.00000000
$ D-TYPE FUNCTIONS
    4    4    0
      1.750842   1.00000000  0.00000000  0.00000000  0.00000000
      0.560511   0.00000000  1.00000000  0.00000000  0.00000000
      0.175948   0.00000000  0.00000000  1.00000000  0.00000000
      0.055231   0.00000000  0.00000000  0.00000000  1.00000000
a 8
$ OXYGEN       (14s,5p,4d) -> [9s,5p,4d]
$ S-TYPE FUNCTIONS
   14    9    0
 21041985.0000   0.6340D-07  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
     0.00000000  0.00000000  0.00000000                                                 
 3157022.00000   0.4746D-06  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
     0.00000000  0.00000000  0.00000000                                                 
 473661.950000   0.6562D-05  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
     0.00000000  0.00000000  0.00000000                                                 
  71065.594000   0.00005664  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
     0.00000000  0.00000000  0.00000000                                                 
  10662.285000   0.0007370   0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
     0.00000000  0.00000000  0.00000000                                                 
   1599.709700   0.006210    0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
     0.00000000  0.00000000  0.00000000                                                 
    364.725260   0.03108     1.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
     0.00000000  0.00000000  0.00000000                                                 
    103.651790   0.1157      0.00000000  1.00000000  0.00000000  0.00000000  0.00000000 
     0.00000000  0.00000000  0.00000000                                                 
     33.905805   0.3012      0.00000000  0.00000000  1.00000000  0.00000000  0.00000000 
     0.00000000  0.00000000  0.00000000                                                 
     12.287469   0.4453      0.00000000  0.00000000  0.00000000  1.00000000  0.00000000 
     0.00000000  0.00000000  0.00000000                                                 
      4.756805   0.2421      0.00000000  0.00000000  0.00000000  0.00000000  1.00000000 
     0.00000000  0.00000000  0.00000000                                                 
      1.004271   0.01646     0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
     1.00000000  0.00000000  0.00000000                                                 
      0.300686   0.0         0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
     0.00000000  1.00000000  0.00000000                                                 
      0.090030   0.0         0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
     0.00000000  0.00000000  1.00000000                                                 
$ P-TYPE FUNCTIONS
    6    5    0
     34.856463   0.01170     0.00000000  0.00000000  0.00000000  0.00000000
      7.843131   0.07193     0.00000000  0.00000000  0.00000000  0.00000000
      2.306249   0.2251      1.00000000  0.00000000  0.00000000  0.00000000
      0.723164   0.3590      0.00000000  1.00000000  0.00000000  0.00000000
      0.214882   0.0         0.00000000  0.00000000  1.00000000  0.00000000
      0.063850   0.0         0.00000000  0.00000000  0.00000000  1.00000000
$ D-TYPE FUNCTIONS
    4    4    0
      2.306200   1.00000000  0.00000000  0.00000000  0.00000000
      0.723200   0.00000000  1.00000000  0.00000000  0.00000000
      0.214900   0.00000000  0.00000000  1.00000000  0.00000000
      0.063900   0.00000000  0.00000000  0.00000000  1.00000000
a 16
$ SULFUR       (17s,10p,6d) -> [9s,7p,6d]
$ S-TYPE FUNCTIONS
   17    9    0
 255547377.0000  0.1678D-07 -0.4654D-08  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
 35889284.00000  0.1332D-06 -0.3655D-07  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
 5040320.700000  0.2069D-05 -0.5736D-06  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
 707866.8100000  0.00001879 -0.5162D-05  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
 99413.40000000  0.0002739  -0.00007591  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
 13961.70000000  0.002435   -0.0006702   0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
  3169.90000000  0.01231    -0.003451    0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
   902.46000000  0.04909    -0.01382     0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
   297.16000000  0.1509     -0.04600     0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
   108.70200000  0.3319     -0.1127      0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
    43.15500000  0.4085     -0.2054      1.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
    18.10800000  0.1856     -0.09117     0.00000000  1.00000000  0.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
     5.57050000  0.01241     0.5311      0.00000000  0.00000000  1.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
     2.14270000 -0.001590    0.5853      0.00000000  0.00000000  0.00000000  1.00000000
     0.00000000  0.00000000  0.00000000
     0.43400000  0.0         0.0         0.00000000  0.00000000  0.00000000  0.00000000 
     1.00000000  0.00000000  0.00000000
     0.15700000  0.0         0.0         0.00000000  0.00000000  0.00000000  0.00000000 
     0.00000000  1.00000000  0.00000000
     0.05680000  0.0         0.0         0.00000000  0.00000000  0.00000000  0.00000000 
     0.00000000  0.00000000  1.00000000
$ P-TYPE FUNCTIONS
   10    7    0
   495.04000000  0.003123   -0.0007635   0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  
   117.22000000  0.02425    -0.005903    0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  
    37.50700000  0.1061     -0.02676     0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  
    13.91000000  0.2830     -0.07236     0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  
     5.50450000  0.4394     -0.1225      0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  
     2.24330000  0.3139     -0.07018     1.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  
     0.77620000  0.04541     0.2614      0.00000000  1.00000000  0.00000000  0.00000000
     0.00000000  
     0.29190000  0.0         0.0         0.00000000  0.00000000  1.00000000  0.00000000
     0.00000000  
     0.10290000  0.0         0.0         0.00000000  0.00000000  0.00000000  1.00000000
     0.00000000  
     0.03630000  0.0         0.0         0.00000000  0.00000000  0.00000000  0.00000000 
     1.00000000  
$ D-TYPE FUNCTIONS
    6    6    0
      5.4885000  1.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
      2.0640000  0.00000000  1.00000000  0.00000000  0.00000000  0.00000000  0.00000000
      0.7762000  0.00000000  0.00000000  1.00000000  0.00000000  0.00000000  0.00000000
      0.2919000  0.00000000  0.00000000  0.00000000  1.00000000  0.00000000  0.00000000  
      0.1029000  0.00000000  0.00000000  0.00000000  0.00000000  1.00000000  0.00000000
      0.0363000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  1.00000000