I was running a harmonic frequency calculation using B3LYP-D3(BJ) with C-PCM. The CPSCF steps failed to complete with the error message as follows:
…
Calculating MO derivatives via CPSCF
CPSCF will be done in 2 segments to save memory.
Computing fast CPCM-SWIG hessian.
Computing fast CPCM-SWIG hessian.
1 0 96 0.247260 0.005973
2 0 96 0.054413 0.001108
3 0 96 0.004706 0.000139
4 0 96 0.000774 0.000030
5 4 92 0.000115 0.000007
6 130 62 0.000016 0.000001 Collapsing Subspace
7 47 49 0.000011 0.000001
Warning: Singularity detected in AXeqB0 159 8 1
0.000000000000000E+000 207
Q-Chem fatal error occurred in module 0, line 118:
Unable to find relaxed density
…
The full input file is pasted below. I would like to know if there is a way around without going back to use finite-difference frequency. Thank you!
$molecule
1 2
C -2.7128894 -2.0096250 0.1997942
N -1.8326014 -1.2847421 -0.5198038
C -2.2658495 -0.6198602 -1.6106825
C -3.5930199 -0.6542627 -2.0076481
C -4.5285698 -1.3965554 -1.2727000
C -4.0531550 -2.0840696 -0.1475304
Ru 0.2125423 -1.2826929 0.0413841
O -0.2546832 -1.8152159 2.0524099
C -0.7325794 -0.9873458 2.9385125
O -1.0771371 -1.3126230 4.0711164
C 2.7932584 -0.1531389 1.2284850
C 4.1389037 -0.0948176 1.5602213
C 4.9882527 -1.1625689 1.2432210
C 4.4099472 -2.2630203 0.5935287
C 3.0609976 -2.2576197 0.2800820
O 0.2431934 -3.0122799 0.0528536
N -0.3421476 0.5209780 1.1898694
C -0.2742794 1.7423772 0.6170251
C -0.6899501 2.9210807 1.2715084
C -1.2073593 2.7793353 2.5796392
C -1.2522503 1.5230938 3.1614186
C -0.8027629 0.4121263 2.4322493
C -0.5353466 4.1659157 0.5701906
C 0.0256871 4.2127623 -0.6771240
C 0.4726377 3.0172984 -1.3396028
C 0.2942060 1.7876710 -0.6735824
N 0.6582459 0.5916872 -1.1975669
C 1.2255412 0.5909604 -2.3966392
C 1.4714980 1.7528982 -3.1400382
C 1.0864316 2.9742222 -2.6115273
H 1.2495233 3.8923166 -3.1667487
H 1.9384309 1.6755412 -4.1151148
H -1.5480442 3.6541643 3.1239876
H -1.6181167 1.3703472 4.1698806
H -2.3196293 -2.5433621 1.0553631
H -4.7190109 -2.6900969 0.4576504
H -1.5346822 -0.0635836 -2.1799719
H 2.5960077 -3.0903944 -0.2306766
H 5.0066435 -3.1278593 0.3226901
H 4.5155910 0.7863056 2.0682763
H 2.1311845 0.6645750 1.4784759
H 0.1482282 5.1604216 -1.1912166
H -0.8639562 5.0760535 1.0609742
O 0.6492385 -1.8357159 -2.0631837
S 1.6097216 -1.0576295 -2.9853974
O 3.0283718 -1.3210227 -2.6976077
O 1.1797638 -1.1672072 -4.3877620
H -3.8887642 -0.1074001 -2.8966287
C -5.9760001 -1.4371516 -1.6677905
H -6.4625356 -2.3414933 -1.2947379
H -6.4989955 -0.5726321 -1.2403330
H -6.0870322 -1.3860502 -2.7541102
C 6.4530387 -1.1335853 1.5713488
H 6.7413666 -2.0334224 2.1244306
H 7.0431916 -1.1180828 0.6478497
H 6.7111893 -0.2532886 2.1637391
N 2.2613660 -1.2155924 0.5926953
H -2.0563182 -3.2462617 -3.2742947
O -1.2552457 -3.7294465 -3.0261125
H -0.6067303 -3.0451068 -2.7730937
H -1.4963894 -4.7563675 -1.5393864
O -1.5830728 -5.3028786 -0.7282977
H -1.1023358 -4.8022463 -0.0539832
$end
$rem
JOBTYPE FREQ
METHOD B3LYP
DFT_D D3_BJ
SCF_CONVERGENCE 8
UNRESTRICTED TRUE
BASIS GENERAL
ECP GENERAL
SYM_IGNORE FALSE
PURECART 1
ECP_FIT TRUE
MAX_SCF_CYCLES 10000
SOLVENT_METHOD PCM
MEM_TOTAL 64000
MEM_STATIC 8000
$end
$pcm
THEORY CPCM
$end
$solvent
DIELECTRIC 78.39
$end
$van_der_waals
1
44 2.02
$end
$basis
H 0
S 3 1.00
0.1873113696D+02 0.3349460434D-01
0.2825394365D+01 0.2347269535D+00
0.6401216923D+00 0.8137573261D+00
S 1 1.00
0.1612777588D+00 1.0000000
P 1 1.00
0.1100000000D+01 1.0000000
****
C 0
S 6 1.00
0.3047524880D+04 0.1834737132D-02
0.4573695180D+03 0.1403732281D-01
0.1039486850D+03 0.6884262226D-01
0.2921015530D+02 0.2321844432D+00
0.9286662960D+01 0.4679413484D+00
0.3163926960D+01 0.3623119853D+00
SP 3 1.00
0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01
0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00
0.5442492580D+00 0.1143456438D+01 0.7443082909D+00
SP 1 1.00
0.1687144782D+00 0.1000000000D+01 0.1000000000D+01
SP 1 1.00
0.4380000000D-01 0.1000000000D+01 0.1000000000D+01
D 1 1.00
0.8000000000D+00 1.0000000
****
N 0
S 6 1.00
0.4173511460D+04 0.1834772160D-02
0.6274579110D+03 0.1399462700D-01
0.1429020930D+03 0.6858655181D-01
0.4023432930D+02 0.2322408730D+00
0.1282021290D+02 0.4690699481D+00
0.4390437010D+01 0.3604551991D+00
SP 3 1.00
0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01
0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00
0.7722183966D+00 0.1145851947D+01 0.7408951398D+00
SP 1 1.00
0.2120314975D+00 0.1000000000D+01 0.1000000000D+01
SP 1 1.00
0.6390000000D-01 0.1000000000D+01 0.1000000000D+01
D 1 1.00
0.8000000000D+00 1.0000000
****
O 0
S 6 1.00
0.5484671660D+04 0.1831074430D-02
0.8252349460D+03 0.1395017220D-01
0.1880469580D+03 0.6844507810D-01
0.5296450000D+02 0.2327143360D+00
0.1689757040D+02 0.4701928980D+00
0.5799635340D+01 0.3585208530D+00
SP 3 1.00
0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01
0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00
0.1013761750D+01 0.1130767015D+01 0.7271585773D+00
SP 1 1.00
0.2700058226D+00 0.1000000000D+01 0.1000000000D+01
SP 1 1.00
0.8450000000D-01 0.1000000000D+01 0.1000000000D+01
D 1 1.00
0.8000000000D+00 1.0000000
****
S 0
S 6 1.00
0.2191710000D+05 0.1869240849D-02
0.3301490000D+04 0.1423030646D-01
0.7541460000D+03 0.6969623166D-01
0.2127110000D+03 0.2384871083D+00
0.6798960000D+02 0.4833072195D+00
0.2305150000D+02 0.3380741536D+00
SP 6 1.00
0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02
0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01
0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00
0.1180790000D+02 0.5609001177D-01 0.3272049985D+00
0.4631100000D+01 0.5922551243D+00 0.4528509980D+00
0.1870250000D+01 0.4550060955D+00 0.2560419989D+00
SP 3 1.00
0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01
0.9221670000D+00 0.6695676310D-01 0.3102627765D+00
0.3412870000D+00 0.1054506269D+01 0.7544824565D+00
SP 1 1.00
0.1171670000D+00 0.1000000000D+01 0.1000000000D+01
SP 1 1.00
0.4050000000D-01 0.1000000000D+01 0.1000000000D+01
D 1 1.00
0.6500000000D+00 1.0000000
****
Ru 0
S 3 1.00
2.5650000 -1.0431056
1.5080000 1.3314786
0.5129000 0.5613065
S 4 1.00
2.5650000 0.8770128
1.5080000 -1.2634660
0.5129000 -0.8384987
0.1362000 1.0637773
S 1 1.00
0.0417000 1.0000000
P 3 1.00
4.8590000 -0.0945755
1.2190000 0.7434798
0.4413000 0.3668144
P 2 1.00
0.5725000 -0.0880864
0.0830000 1.0283970
P 1 1.00
0.0250000 1.0000000
D 3 1.00
4.1950000 0.0485729
1.3770000 0.5105223
0.4828000 0.5730028
D 1 1.00
0.1501000 1.0000000
****
$end
$ecp
RU 0
RU-ECP 3 28
f potential
5
0 554.3796303 -0.0515270
1 155.1066871 -20.1816536
2 48.4976263 -105.9966915
2 14.7701594 -42.2166788
2 5.2077363 -3.7675024
s-f potential
5
0 66.7118060 2.9578344
1 77.3503632 25.3748707
2 18.3571445 536.1262372
2 11.8404727 -651.2057221
2 8.1179479 381.3816943
p-f potential
5
0 54.9937915 4.9651557
1 13.9399212 23.8861501
2 15.2118246 464.4631344
2 10.5460691 -714.4451788
2 7.5539486 377.5503594
d-f potential
4
0 60.3444595 3.0352988
1 45.2100305 23.2901723
2 19.1190074 146.0926620
2 4.2712090 28.9129770
****
$end