1332_addenda.txt

memory 1 gb

molecule {
1 1
Ag
H 1 1.0
H 1 1.0 2 90.0
}

set {
scf_type pk
}

basis {

#assign Ag mysvp
#assign H mysvp

[mysvp]
spherical
****
H 0
S 8 1.00
188.6144500000 0.00096385
28.2765960000 0.00749196
6.4248300000 0.03759541
1.8150410000 0.14339498
0.5910630000 0.34863630
0.2121490000 0.43829736
0.0798910000 0.16510661
0.0279620000 0.02102287
S 8 1.00
188.6144500000 -0.0013119
28.2765960000 -0.0103451
6.4248300000 -0.0504953
1.8150410000 -0.2073855
0.5910630000 -0.4350885
0.2121490000 -0.0247297
0.0798910000 0.32252599
0.0279620000 0.70727538
P 4 1.00
2.3050000000 0.11279019
0.8067500000 0.41850753
0.2823620000 0.47000773
0.0988270000 0.18262603
****
Ag 0
S 21 1.00
26432394.5000000000 0.00024327
3777215.2300000000 0.00069978
770956.2100000000 0.00196802
192774.0050000000 0.00501223
55850.6676000000 0.01236297
18103.5019000000 0.03009886
6409.4696800000 0.07269863
2430.9095600000 0.16609268
971.7740450000 0.31573389
405.3454640000 0.38078241
174.2630490000 0.17988078
74.0750601000 0.00989658
33.5395120000 0.00250560
15.4333122000 -0.00186532
7.1305753200 0.00102482
3.2072179400 -0.00066882
1.3812193800 0.00042896
0.5402526800 -0.00009526
0.1845534800 0.00006521
0.0502257600 -0.00016093
0.0200903000 0.00013257
S 21 1.00
26432394.5000000000 -0.00008247
3777215.2300000000 -0.00023758
770956.2100000000 -0.00066968
192774.0050000000 -0.00171443
55850.6676000000 -0.00426269
18103.5019000000 -0.01056140
6409.4696800000 -0.02627018
2430.9095600000 -0.06422099
971.7740450000 -0.13973938
405.3454640000 -0.22482370
174.2630490000 -0.10298823
74.0750601000 0.45550883
33.5395120000 0.59865417
15.4333122000 0.12024077
7.1305753200 0.00711113
3.2072179400 -0.00240617
1.3812193800 0.00100299
0.5402526800 -0.00069465
0.1845534800 0.00020978
0.0502257600 0.00009651
0.0200903000 -0.00013411
S 21 1.00
26432394.5000000000 0.00003590
3777215.2300000000 0.00010344
770956.2100000000 0.00029166
192774.0050000000 0.00074720
55850.6676000000 0.00186006
18103.5019000000 0.00461940
6409.4696800000 0.01154155
2430.9095600000 0.02848416
971.7740450000 0.06329679
405.3454640000 0.10652951
174.2630490000 0.05149998
74.0750601000 -0.31635894
33.5395120000 -0.61947004
15.4333122000 0.14484955
7.1305753200 0.91531390
3.2072179400 0.25514387
1.3812193800 -0.00391311
0.5402526800 0.00432417
0.1845534800 -0.00117864
0.0502257600 0.00036057
0.0200903000 -0.00007253
S 21 1.00
26432394.5000000000 -0.00001506
3777215.2300000000 -0.00004338
770956.2100000000 -0.00012236
192774.0050000000 -0.00031333
55850.6676000000 -0.00078111
18103.5019000000 -0.00193644
6409.4696800000 -0.00485949
2430.9095600000 -0.01195088
971.7740450000 -0.02686722
405.3454640000 -0.04503258
174.2630490000 -0.02328428
74.0750601000 0.14865918
33.5395120000 0.30088063
15.4333122000 -0.06929050
7.1305753200 -0.86879229
3.2072179400 -0.15807058
1.3812193800 1.01422701
0.5402526800 0.35439449
0.1845534800 -0.00856018
0.0502257600 0.00818942
0.0200903000 -0.00349795
S 21 1.00
26432394.5000000000 0.00000345
3777215.2300000000 0.00000994
770956.2100000000 0.00002805
192774.0050000000 0.00007179
55850.6676000000 0.00017916
18103.5019000000 0.00044336
6409.4696800000 0.00111610
2430.9095600000 0.00273367
971.7740450000 0.00618872
405.3454640000 0.01028129
174.2630490000 0.00555484
74.0750601000 -0.03515862
33.5395120000 -0.06951918
15.4333122000 0.01324108
7.1305753200 0.23539132
3.2072179400 0.02057234
1.3812193800 -0.34336020
0.5402526800 -0.28903254
0.1845534800 0.40055932
0.0502257600 0.72875608
0.0200903000 0.11052600
S 21 1.00
26432394.5000000000 -0.00000449
3777215.2300000000 -0.00001293
770956.2100000000 -0.00003650
192774.0050000000 -0.00009328
55850.6676000000 -0.00023341
18103.5019000000 -0.00057492
6409.4696800000 -0.00145797
2430.9095600000 -0.00353301
971.7740450000 -0.00812100
405.3454640000 -0.01316038
174.2630490000 -0.00782495
74.0750601000 0.04754714
33.5395120000 0.08724471
15.4333122000 -0.00999366
7.1305753200 -0.33341041
3.2072179400 -0.00601138
1.3812193800 0.57839955
0.5402526800 0.16605902
0.1845534800 -1.00932597
0.0502257600 -0.42150098
0.0200903000 1.25549415
P 18 1.00
808951.8450000000 0.00003471
117533.5500000000 0.00015050
25567.6973000000 0.00062444
7171.5352600000 0.00252444
2423.5770600000 0.00975485
934.6491400000 0.03436734
395.8800270000 0.10263466
179.3627440000 0.23705538
85.0962790000 0.37371280
41.6447133000 0.31987612
20.3380365000 0.10395488
10.0109845000 0.00566387
4.9885774700 0.00132767
2.2737351300 -0.00056624
1.0145628300 0.00019693
0.4094566200 -0.00011618
0.1637826500 0.00004663
0.0655130400 -0.00001491
P 18 1.00
808951.8450000000 -0.00001572
117533.5500000000 -0.00006823
25567.6973000000 -0.00028385
7171.5352600000 -0.00115123
2423.5770600000 -0.00448499
934.6491400000 -0.01601944
395.8800270000 -0.04935994
179.3627440000 -0.11941105
85.0962790000 -0.20088771
41.6447133000 -0.14138767
20.3380365000 0.21580592
10.0109845000 0.55014883
4.9885774700 0.34083162
2.2737351300 0.04434435
1.0145628300 -0.00046516
0.4094566200 0.00088055
0.1637826500 -0.00026799
0.0655130400 0.00008048
P 18 1.00
808951.8450000000 0.00000622
117533.5500000000 0.00002697
25567.6973000000 0.00011246
7171.5352600000 0.00045485
2423.5770600000 0.00178275
934.6491400000 0.00634853
395.8800270000 0.01980102
179.3627440000 0.04793930
85.0962790000 0.08279289
41.6447133000 0.05262144
20.3380365000 -0.11719799
10.0109845000 -0.33674124
4.9885774700 -0.15842470
2.2737351300 0.47058296
1.0145628300 0.57942405
0.4094566200 0.16042538
0.1637826500 -0.00210119
0.0655130400 0.00255917
P 18 1.00
808951.8450000000 -0.00000268
117533.5500000000 -0.00001160
25567.6973000000 -0.00004847
7171.5352600000 -0.00019538
2423.5770600000 -0.00076969
934.6491400000 -0.00272749
395.8800270000 -0.00857370
179.3627440000 -0.02064391
85.0962790000 -0.03617792
41.6447133000 -0.02175524
20.3380365000 0.05539381
10.0109845000 0.15491869
4.9885774700 0.06403552
2.2737351300 -0.33672497
1.0145628300 -0.26538541
0.4094566200 0.28666479
0.1637826500 0.46647651
0.0655130400 0.44795604
P 18 1.00
808951.8450000000 0.00000602
117533.5500000000 0.00002607
25567.6973000000 0.00010898
7171.5352600000 0.00043957
2423.5770600000 0.00173070
934.6491400000 0.00614731
395.8800270000 0.01933162
179.3627440000 0.04679158
85.0962790000 0.08181636
41.6447133000 0.04820465
20.3380365000 -0.15063411
10.0109845000 -0.33653674
4.9885774700 -0.13772414
2.2737351300 1.21674477
1.0145628300 -0.38787020
0.4094566200 -0.88658932
0.1637826500 0.06090749
0.0655130400 0.71333677
D 13 1.00
971.7740450000 0.00119000
405.3454640000 0.00438716
174.2630490000 0.02511333
74.0750601000 0.09528003
33.5395120000 0.24414601
15.4333122000 0.40123136
7.1305753200 0.35308679
3.2072179400 0.11221944
1.3812193800 0.01172402
0.5402526800 0.00702064
0.1845534800 0.00217947
0.0738213900 0.00028023
0.0295285500 -0.00002168
D 13 1.00
971.7740450000 -0.00040171
405.3454640000 -0.00149522
174.2630490000 -0.00855382
74.0750601000 -0.03297480
33.5395120000 -0.08499246
15.4333122000 -0.13571855
7.1305753200 -0.08189981
3.2072179400 0.19807889
1.3812193800 0.44598946
0.5402526800 0.41771091
0.1845534800 0.18403466
0.0738213900 0.00516437
0.0295285500 0.00605673
D 13 1.00
971.7740450000 0.00049600
405.3454640000 0.00163807
174.2630490000 0.01044568
74.0750601000 0.03764962
33.5395120000 0.10475062
15.4333122000 0.14546657
7.1305753200 0.10429892
3.2072179400 -0.41383399
1.3812193800 -0.53420234
0.5402526800 0.45550877
0.1845534800 0.55297867
0.0738213900 0.04119334
0.0295285500 0.02412452
F 6 1.00
8.8571120000 0.05587682
3.5428450000 -0.44986178
0.5668550000 -0.91260237
0.2267420000 0.19679579
0.0906960000 -0.17301120
0.0362780000 0.06173133
****
}

set basis mysvp

energy('scf')