I am running a simple geometry optimization for a number of molecules and I get many very high imaginary frequencies.
I have tried suggestions like doing 'task dft freq numerical' as well but I still get the same large number of imaginary frequencies. I tried different forms of input geometry: xyz coordinates with and without noautoz, zmat format but they all give similar output for frequencies.
Here I am attaching the input file with zmat geometry
and also the output from the frequency calculations
- input for optimization
start NbOH3_SiOH3_Na_n_c1M06-L
geometry
zmat angstroms
o
nb 1 nbo2
o 2 onb3 1 onbo3
o 2 onb4 3 onbo4 1 dih4
si 4 sio5 2 sionb5 3 dih5
o 5 osi6 4 osio6 2 dih6
o 2 onb7 4 onbo7 5 dih7
o 2 onb8 4 onbo8 5 dih8
o 5 osi9 2 osinb9 1 dih9
h 8 ho10 2 honb10 1 dih10
h 3 ho11 2 honb11 1 dih11
h 9 ho12 5 hosi12 2 dih12
h 7 ho13 2 honb13 1 dih13
h 6 ho14 5 hosi14 2 dih14
na 1 nao15 2 naonb15 4 dih15
variables
nbo2 1.995054
onb3 1.931611
onbo3 99.430
onb4 1.998377
onbo4 118.308
dih4 -99.272
sio5 1.650478
sionb5 106.135
dih5 157.850
osi6 1.651175
osio6 116.035
dih6 145.061
onb7 2.547994
onbo7 65.223
dih7 -20.730
onb8 1.933744
onbo8 108.137
dih8 -89.092
osi9 1.660080
osinb9 107.621
dih9 -12.511
ho10 0.962297
honb10 122.176
dih10 -180.000
ho11 0.961802
honb11 127.368
dih11 180.000
ho12 0.968910
hosi12 109.399
dih12 0.991
ho13 0.961256
honb13 122.864
dih13 35.503
ho14 0.960363
hosi14 113.921
dih14 157.534
nao15 0.960674
naonb15 123.579
dih15 -180.000
end
end
basis spherical
O library aug-cc-pvdz
H library aug-cc-pvdz
Si library aug-cc-pvdz
Na library aug-cc-pvdz
Nb library LANL2DZ_ECP
end
ecp
Nb library LANL2DZ_ECP
end
driver
maxiter 500
end
dft
XC M06-L
maxiter 500
grid xfine nodisk
mult 2
end
task dft optimize
- input for frequency:
start NbOH3_SiOH3_Na_n_c1_freqM06-L
geometry
o -1.53818182 1.66045046 -1.06002635
nb -0.09296080 0.79146972 -0.45379073
o 0.48976383 2.37543521 0.81035634
o -0.25640017 -0.59787257 1.14433264
si -0.14219494 -2.00822934 0.35615132
o 1.23631740 -2.93021375 0.46511435
o -0.09474250 -1.36466582 -1.25244096
o 1.58416873 0.96308517 -1.54213781
o -1.39763583 -3.08430971 0.55842462
h 2.22591749 1.60330438 -1.21649499
h 0.57626745 2.09567663 1.72584033
h -2.22555113 -2.66871873 0.81107060
h 0.62679400 -1.64730735 -1.82436360
h 1.10101718 -3.78066689 0.88904771
na -1.15209656 3.57930854 -0.06139465
end
basis spherical
O library aug-cc-pvdz
H library aug-cc-pvdz
Si library aug-cc-pvdz
Na library aug-cc-pvdz
Nb library LANL2DZ_ECP
end
ecp
Nb library LANL2DZ_ECP
end
driver
maxiter 500
end
dft
XC M06-L
maxiter 500
grid xfine nodisk
mult 2
end
task dft freq
- Here is the Projected modes from the frequency output:
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 ********** || 0.117015 2.700 114.072 16.618
2 ********** || 0.064080 1.478 62.468 9.100
3 ********** || 0.011510 0.266 11.221 1.635
4 -33687.540 || 0.078797 1.818 76.816 11.190
5 -25757.006 || 0.082701 1.908 80.621 11.744
6 -23790.050 || 0.001433 0.033 1.397 0.203
7 -20757.733 || 0.010053 0.232 9.800 1.428
8 -17439.946 || 0.074213 1.712 72.346 10.539
9 -15284.915 || 0.268946 6.205 262.182 38.194
10 -13926.130 || 0.043632 1.007 42.534 6.196
11 -12473.952 || 0.214737 4.954 209.336 30.495
12 -11380.426 || 0.033290 0.768 32.453 4.728
13 -10635.261 || 0.026788 0.618 26.114 3.804
14 -7293.585 || 0.115221 2.658 112.323 16.363
15 -6430.577 || 0.016996 0.392 16.568 2.414
16 -5972.534 || 0.050965 1.176 49.683 7.238
17 -5823.831 || 0.039314 0.907 38.325 5.583
18 -4934.130 || 0.027137 0.626 26.454 3.854
19 -4557.766 || 0.078088 1.802 76.124 11.089
20 -3799.075 || 0.020188 0.466 19.680 2.867
21 -3368.273 || 0.084462 1.949 82.337 11.995
22 -2947.866 || 0.076159 1.757 74.244 10.816
23 1665.733 || 0.040800 0.941 39.774 5.794
24 1732.729 || 0.049395 1.140 48.153 7.015
25 3763.139 || 0.047393 1.093 46.201 6.730
26 3953.995 || 0.049117 1.133 47.882 6.975
27 4232.383 || 0.084387 1.947 82.265 11.984
28 4415.838 || 0.051528 1.189 50.232 7.318
29 4923.068 || 0.056963 1.314 55.531 8.090
30 5951.903 || 0.076721 1.770 74.791 10.895
31 6826.743 || 0.038443 0.887 37.476 5.459
32 7465.567 || 0.085075 1.963 82.936 12.082
33 8736.876 || 0.079897 1.843 77.888 11.346
34 8753.017 || 0.143754 3.317 140.139 20.415
35 9488.011 || 0.025483 0.588 24.842 3.619
36 14674.162 || 0.202052 4.661 196.970 28.694
37 18461.318 || 0.029159 0.673 28.425 4.141
38 21466.692 || 0.047052 1.086 45.869 6.682
39 27067.458 || 0.066196 1.527 64.531 9.401
40 27289.816 || 0.036171 0.835 35.262 5.137
41 31374.369 || 0.130001 2.999 126.731 18.462
42 53561.484 || 0.045293 1.045 44.154 6.432
43 ********** || 0.026435 0.610 25.770 3.754
44 ********** || 0.124707 2.877 121.571 17.710
45 ********** || 0.096995 2.238 94.556 13.774
----------------------------------------------------------------------------
I have tried the same calculation with "task dft freq numerical"
but still get the same result
Any suggestions are welcome, Please
Thanks,
Pansy
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