start Sn11Cu_1Frequencies
memory total 32000 mb
charge 0
geometry units angstrom noautoz noautosym
Sn 0.74774404 -0.36320969 3.24551488
Sn -1.86493613 0.41518897 1.98309726
Sn -0.86440318 -2.48096166 1.30970699
Sn 1.23978879 1.74470426 1.28844186
Sn 2.10057095 -1.56558239 0.84780881
Cu -0.05124385 -0.07174558 -0.05357672
Sn 1.03144315 2.86595826 -1.39746308
Sn -1.71605355 2.10670460 -0.44952184
Sn -2.52030147 -0.91688207 -0.79233695
Sn 0.23660325 -2.29391942 -1.58159748
Sn 2.24883501 0.12627981 -1.58462070
Sn -0.61074657 0.40716217 -2.84330112
end
basis
Cu S
1946.3500000 0.0001730 -0.0000430 -0.0000850 -0.0003310
277.9450000 0.0009580 -0.0001730 -0.0004180 0.0007840
60.0108000 -0.0139320 0.0021820 0.0051250 -0.0199370
37.5138000 0.0666720 -0.0132150 -0.0280790 -0.0064730
10.9688000 -0.4144860 0.0954600 0.2066260 0.4304630
2.3353600 0.7319850 -0.2048920 -0.6763950 -2.3103570
0.9775800 0.4735590 -0.2429550 0.0068900 2.2981990
0.1858870 0.0288600 0.2128160 1.6771590 0.3918090
0.0948510 -0.0143780 0.5320730 -0.4592680 -2.2238270
Cu S
0.0403630 1.0000000
Cu P
395.0250000 0.0002060 -0.0000510 -0.0001220 -0.0003940
64.7808000 0.0038720 -0.0007000 -0.0012420 -0.0013450
17.8335000 -0.0831640 0.0170850 0.0352160 0.0791750
4.3595800 0.3467890 -0.0814680 -0.1894850 -0.5949390
2.0181600 0.4867620 -0.1198010 -0.2432280 -0.4104190
0.9023120 0.2722850 -0.0599620 0.0252340 1.0418980
0.3122900 0.0339860 0.2354600 0.5801290 0.3430100
0.1156800 -0.0036900 0.5603760 0.4825400 -0.8397400
Cu P
0.0417450 1.0000000
Cu D
134.0680000 0.0029660 -0.0036790 0.0045260
42.2407000 0.0273300 -0.0338610 0.0423250
16.5467000 0.1001680 -0.1283960 0.1662100
7.0122700 0.2319250 -0.3011240 0.4031220
3.0244600 0.3392610 -0.3197480 0.0713050
1.2646100 0.3452250 0.0845510 -0.7108880
0.4962380 0.2466370 0.5018780 -0.1463320
Cu D
0.1731340 1.0000000
Cu F
5.1411000 1.0000000
Cu F
1.2848000 1.0000000
Cu G
3.4525000 1.0000000
- BASIS SET: (12s,11p,9d,1f) -> [5s,4p,3d,1f]
Sn S
3672.4000000 0.0001170 0.0000430
558.1430000 0.0006870 0.0003070
114.0890000 0.0021300 0.0004960
31.4006000 -0.0376690 -0.0091050
19.6318000 0.1591490 0.0498980
6.7720500 -0.6517540 -0.2498540
1.8335100 0.8376920 0.4440970
0.8777150 0.4884260 0.3520250
0.0517570 0.0018720 -0.1655790
Sn S
0.2373960 1.0000000
Sn S
0.1120680 1.0000000
Sn S
0.0638000 1.0000000
Sn P
216.9700000 0.0002260 -0.0000810
20.9102000 0.0229170 -0.0054570
8.7961100 -0.1971460 0.0530050
2.5673700 0.4679170 -0.1546650
1.3145100 0.4960430 -0.1589400
0.6535910 0.1766100 -0.0497030
0.2721500 0.0128500 0.3271270
0.1107360 0.0001190 0.5670890
0.0440340 0.0001730 0.2642970
Sn P
0.3451000 1.0000000
Sn P
0.0568000 1.0000000
Sn D
130.2430000 0.0003190
36.7762000 0.0026780
14.6321000 -0.0101090
4.6969500 0.1197680
2.5307800 0.3226000
1.3017400 0.3842380
0.6465750 0.2653580
Sn D
0.3023160 1.0000000
Sn D
0.1160000 1.0000000
Sn F
0.2822000 1.0000000
end
ecp
Cu nelec 10
Cu ul
2 1.0000000 0.0000000
Cu S
2 30.1105430 355.7505120
2 13.0763100 70.9309060
Cu P
2 32.6926140 77.9699310
2 32.7703390 155.9274480
2 13.7510670 18.0211320
2 13.3221660 36.0943720
Cu D
2 38.9965110 -12.3434100
2 39.5397880 -18.2733620
2 12.2875110 -0.9847050
2 11.4593000 -1.3187470
Cu F
2 6.1901020 -0.2272640
2 8.1187800 -0.4687730
Sn nelec 28
Sn ul
2 1.0000000 0.0000000
Sn S
2 17.4204140 279.9886820
2 7.6311550 62.3778100
Sn P
2 16.1310240 66.1625230
2 15.6280770 132.1743960
2 7.3256080 16.3394170
2 6.9425190 32.4889590
Sn D
2 15.5149760 36.3874410
2 15.1881600 54.5078410
2 5.4560240 8.6968230
2 5.3631050 12.8402080
Sn F
2 12.2823480 -12.5763330
2 12.2721500 -16.5959440
end
dft
xc pbe0
direct grid xfine
mult 2
convergence ncydp 0 dampon 1d99 dampoff 1d-7 damp 70
iterations 750
- print "final evals" "final vectors"
noio
- smear 0.001
end
set int:txs:limxmem 30379684
task dft frequencies numerical