vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 09 09
11:53:11
Mosby(-OCH3) break ring by H atom Si-CH3 + HO-SI-(OMe)(NMe2)
0
Normal
Normal (blocked Davidson)
F
1
2
1
200
2
2
0.00001000
-0.02000000
800
2
1
400.00000000
1.11000000 0.77000000 0.75000000 0.73000000 0.32000000
Auto
1
0.20000000
1
F
F
1
15.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
1500.00000000
0.06666667 0.00000000 0.00000000
0.00000000 0.10000000 0.00000000
0.00000000 0.00000000 0.10000000
0.27762983 0.52519713 0.57871421
0.49323276 0.44109985 0.58822794
0.47800150 0.40344531 0.77129788
0.39091716 0.50939114 0.50130144
0.56483644 0.69225324 0.61802501
0.15788705 0.72647497 0.55059087
0.54659646 0.30237534 0.36383553
0.57484544 0.18844795 0.57205182
0.16799053 0.29927306 0.62506103
0.17596289 0.38412627 0.39764809
0.20248689 0.40162553 0.53616430
0.52908173 0.29889994 0.50706114
0.57324818 0.55739087 0.57554604
0.24289155 0.67099373 0.51837585
0.53964500 0.36221195 0.81443758
0.42337135 0.33288824 0.79147624
0.40733061 0.60976424 0.46249683
0.38112114 0.44589994 0.41214038
0.50576199 0.74172334 0.57398660
0.62454989 0.74736795 0.58560945
0.56007665 0.70007545 0.72810530
0.15284372 0.74931219 0.65824270
0.15005818 0.81979806 0.49361307
0.10323710 0.65769214 0.52351623
0.61858644 0.31369146 0.34161465
0.51183898 0.38673325 0.31626756
0.52348647 0.20925969 0.31520999
0.55823413 0.18372822 0.67887454
0.64838596 0.19548407 0.56283122
0.55437175 0.09230208 0.52669969
0.18936267 0.31864717 0.72814896
0.19105780 0.19811190 0.59575742
0.09417319 0.29778622 0.62324325
0.20009583 0.28792505 0.35614458
0.20252662 0.46534533 0.33502481
0.10247793 0.38499391 0.38709311
0.46475032 0.49649397 0.82731594
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
1 2 2
0.00000000 0.00000000 0.00000000
1.00000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
0.00000000 0.00000000 0.50000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
0.00000000 0.00000000 0.50000000
0.00000000 0.50000000 0.50000000
0.25000000
0.25000000
0.25000000
0.25000000
Mosby(-OCH3) break ring by H atom Si-CH
F
normal
400.00000000
644.87300000
0.00001000
38
11
64
-1
-1
85.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-0.00050000 -0.00050000 -0.00050000 -0.00050000 -0.00050000
-100
2
F
0
2
1
1
F
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
-1.00000000
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
200
-5
2
400.00000000
T
F
0.00100000
0.00000004
0.30000000
4
0.40000000
0.40000000
1.00000000
0.10000000
1.60000000
1.00000000
4
F
-45
100.00000000
1
1
5
F
F
0
1.00000000
-100.00000000 -100.00000000 -100.00000000
0.00000000
80
50
50
160
100
100
F
800
2
0
2
0.00000000
-0.02000000
1
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
800
256
16.00000000
2
0.00001000
0
1.11000000 0.77000000 0.75000000 0.73000000 0.32000000
301
10.00000000
-10.00000000
0.00000000
1
F
F
F
F
F
F
F
F
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
4
4
-1
T
F
F
F
F
F
3
-1
F
28.08500000 12.01100000 14.00100000 16.00000000 1.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
T
T
F
0
F
0
--
1
F
F
F
F
F
F
-1.00000000
0
0
0.00000000
0.00000000
0.00000000
1.00000000
1.00000000
1.00000000
1.00000000
1
1
1
F
F
F
0
0
F
0.00000000
0.00000000
0
F
-0.84910000
0.12340000
1.00000000
0.00000000
0
24.32432432
1.00000000
F
F
F
F
0
0.10000000
-1.00000000
0.00200000
-0.10000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
F
0.00000000 0.00000000 0.00000000
T
F
F
F
T
0
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
F
F
F
F
T
0
-1 0 0 0
F
F
F
F
F
F
2
F
F
F
F
F
F
-2.00000000
-2.00000000
-1.00000000
F
-1
0.00000000
0
0
-1
-1
-1
200
1
3
4
0
-30.00000000
-30.00000000
-200.00000000
0
-0.10000000
F
F
F
F
F
F
F
1
1
1
2800
0
-1
-1
0.80000001
1.00000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000
0.00000000
0.00000000
F
37
5
ion
element
atomtype
Si 1
Si 1
C 2
C 2
C 2
C 2
C 2
C 2
C 2
C 2
N 3
N 3
O 4
O 4
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
H 5
type
atomspertype
element
mass
valence
pseudopotential
2Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
8C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
2N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
2O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
23H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
15.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 10.00000000
1500.00000000
0.06666667 0.00000000 0.00000000
0.00000000 0.10000000 0.00000000
0.00000000 0.00000000 0.10000000
0.27762983 0.52519713 0.57871421
0.49323276 0.44109985 0.58822794
0.47800150 0.40344531 0.77129788
0.39091716 0.50939114 0.50130144
0.56483644 0.69225324 0.61802501
0.15788705 0.72647497 0.55059087
0.54659646 0.30237534 0.36383553
0.57484544 0.18844795 0.57205182
0.16799053 0.29927306 0.62506103
0.17596289 0.38412627 0.39764809
0.20248689 0.40162553 0.53616430
0.52908173 0.29889994 0.50706114
0.57324818 0.55739087 0.57554604
0.24289155 0.67099373 0.51837585
0.53964500 0.36221195 0.81443758
0.42337135 0.33288824 0.79147624
0.40733061 0.60976424 0.46249683
0.38112114 0.44589994 0.41214038
0.50576199 0.74172334 0.57398660
0.62454989 0.74736795 0.58560945
0.56007665 0.70007545 0.72810530
0.15284372 0.74931219 0.65824270
0.15005818 0.81979806 0.49361307
0.10323710 0.65769214 0.52351623
0.61858644 0.31369146 0.34161465
0.51183898 0.38673325 0.31626756
0.52348647 0.20925969 0.31520999
0.55823413 0.18372822 0.67887454
0.64838596 0.19548407 0.56283122
0.55437175 0.09230208 0.52669969
0.18936267 0.31864717 0.72814896
0.19105780 0.19811190 0.59575742
0.09417319 0.29778622 0.62324325
0.20009583 0.28792505 0.35614458
0.20252662 0.46534533 0.33502481
0.10247793 0.38499391 0.38709311
0.46475032 0.49649397 0.82731594
18.50582565
3020.60838330
-5273.97076120
235.40998877
2196.47101830
-2172.02319967
-0.02486330
-524.46440501
3063.63423162
564.14621848
564.17108177
564.15450624
-68.79854984
-68.77314554
-68.79008174
-213.67770753
-213.62213449
-213.65918318
-220.90104250
-220.84462552
-220.88223684
-221.08987140
-221.03345262
-221.07106514
-202.12440923
-202.06799126
-202.10560324
-199.26992851
-199.21351121
-199.25112275
-198.49737417
-198.44095913
-198.47856916
-198.36223927
-198.30582587
-198.34343481
-198.34483356
-198.28842070
-198.32602927
-198.33879628
-198.28238381
-198.31999212
-198.34207726
-198.28566483
-198.32327312
-198.34935969
-198.29294676
-198.33055538
-198.35738775
-198.30097392
-198.33858314
-198.36152414
-198.30511019
-198.34271949
-198.36546319
-198.30904947
-198.34665861
-198.36647971
-198.31006612
-198.34767518
-198.36719406
-198.31078063
-198.34838958