#SVWN/6-31G(d) freq SVWN/6-31G(d) freq methanol-1-yl radical 0 2 C1 O2 1 r2 H3 2 r3 1 a3 H4 1 r4 2 a4 3 d4 H5 1 r5 2 a5 4 d5 r2=1.35454381 r3=0.97675734 r4=1.09713107 r5=1.09208721 a3=108.95266528 a4=119.30335589 a5=113.0329959 d4=-26.58949552 d5=-149.77421707 |
#P BLYP/6-31G(d) freq BLYP/6-31G(d) opt min methanol radical 0 2 C1 O2 1 r2 H3 2 r3 1 a3 H4 1 r4 2 a4 3 d4 H5 1 r5 2 a5 4 d5 r2=1.38575119 r3=0.98034945 r4=1.09658704 r5=1.09123991 a3=108.13230593 a4=118.45265645 a5=112.14316572 d4=-29.40173022 d5=-145.83450795 |
#P B3LYP/6-31G(d) freq Becke-3-LYP/6-31G(d) opt min methanol radical 0 2 C1 O2 1 r2 H3 2 r3 1 a3 H4 1 r4 2 a4 3 d4 H5 1 r5 2 a5 4 d5 r2=1.37007444 r3=0.96903862 r4=1.08886325 r5=1.08381987 a3=108.87657926 a4=118.49962766 a5=112.61039767 d4=-29.19863769 d5=-146.73450089 |
#P MPWPW91/6-31G(d) freq IOP(5/45=10000428) IOP(5/46=05720572) IOP(5/47=10001000) MPW1K/6-31G(d) opt min methanol radical 0 2 C1 O2 1 r2 H3 2 r3 1 a3 H4 1 r4 2 a4 3 d4 H5 1 r5 2 a5 4 d5 r2=1.35355619 r3=0.95690342 r4=1.08170148 r5=1.07685321 a3=109.38001654 a4=118.56662303 a5=112.99211737 d4=-29.64928765 d5=-147.42512309 |
IExCor= 908 DFT=T Ex=mPW+HF Corr=PW91 ScaHFX= 0.4280 ScaDFX= 0.5720 0.5720 1.0000 1.0000
#P PBEPBE/6-31G(d) freq IOP(3/76=1000002500) IOP(3/77=0750007500) IOP(3/78=1000010000)
method | CPU (P4/2GHz) [sec] | vib(1) [cm^{-1}] | vib(2) [cm^{-1}] | vib(3) [cm^{-1}] |
---|---|---|---|---|
USVWN/6-31G(d) | 31 | 3690 | 1455 | 1036 |
UBLYP/6-31G(d) | 69 | 3599 | 1463 | 1042 |
UB3LYP/6-31G(d) | 71 | 3761 | 1508 | 1072 |
UMPW1K/6-31G(d) | 73 | 3950 | 1552 | 1102 |
UHF/6-31G(d) | 11 | 4123 | 1627 | 1156 |
obsvd. | - | 3650 | 1459 | 1056 |
gridsize | corresponding IOP setting | (radial shells * angular points) | CPU [sec] | E_{tot} | frequencies (cm^{-1}) |
---|---|---|---|---|---|
CoarseGrid | 2 | (35*110), pruned | 33.8 | -115.0520127 | -110.9325 -0.0015 -0.0009 -0.0008 24.6825 59.6546 |
SG1Grid | 1 | (50*194), pruned | 45.1 | -115.0520371 | -30.5802 0.0015 0.0015 0.0016 10.5877 29.2740 |
finegrid | 4 | (75*302), pruned | 77.1 | -115.0520326 | -20.7294 -8.3913 0.0009 0.0009 0.0014 11.1426 |
ultrafine | 5 | (99*590), pruned | 192.7 | -115.0520324 | -0.0013 -0.0013 0.0011 2.6708 4.0642 14.0308 |
mmm,nnn | mmmnnn | (mmm*nnn), not pruned | - | - | - |
gridsize used for integral evaluation | grid used for second derivatives |
---|---|
CoarseGrid | CoarseGrid |
SG1Grid | CoarseGrid |
finegrid | CoarseGrid |
ultrafine | SG1Grid |
(mmm*nnn) | (mmm*nnn) |
#UBecke3LYP/6-31G(d) scf=(tight) UB3LYP/6-31G(d) ally radical (C2v) 0 2 H C,1,r2 C,2,r3,1,a3 C,2,r3,1,a3,3,180. H,3,r5,2,a5,1,0. H,4,r5,2,a5,1,0. H,3,r7,2,a7,1,180. H,4,r7,2,a7,1,180. r2=1.09054601 r3=1.38611149 r5=1.08492921 r7=1.08690606 a3=117.45043254 a5=121.64506508 a7=121.12827199 |
last changes: 01.04.2008, AS questions & comments to: axel.schulz@uni-rostock.de