I am using Q-Chem 6.0.2 to do state analysis for a TDDFT calculation envolving singlet and triplet states but can not get the results. The output error message (*.e) tells me that there is some segmentation fault in Q-Chem.
This is the input file.
$molecule
read coord.dat
$end
$xc_functional
X HF 0.2 ! alpha = 0.2
X PBE 0.763 ! 1 - alpha - beta
X wPBE 0.0367 ! beta ; because beta = 1/epsilon -alpha = (1/epsilon) -0.2 = 0.05, epsilon for dielectric constant
C PBE 1.00
$end
$rem
jobtype sp
exchange general
correlation none
lrc_dft true
src_dft 2
omega 800
omega2 800
HF_SR 200 ! alpha * 1000
HF_LR 237 ! (alpha + beta) * 1000
basis def2-SVP
incdft false
scf_convergence 8
geom_opt_maxcyc 500
max_scf_cycles 1000
mem_static 37000
pop_mulliken -1
solvent_method pcm
rpa false ! 2: for TDDFT
cis_n_roots 45
cis_singlets true
cis_triplets true
sts_donor 61-168 ! donor atom index
sts_acceptor 1-60 ! acceptor atom index
sts_fcd true ! compute electronic couplings with FCD method
sts_mom true ! calculate state-to-state transition moments
sts_fsd true ! fsd calculation Control the calculation of FSD for EET couplings.
calc_soc true
cis_mulliken true
CHELPG true ! chelpg charge
CHELPG_HA 194
CHELPG_H 194
cis_moments true ! Excited state multipole moments
STATE_ANALYSIS true
molden_format true
print_general_basis true
gui 2 ! for producing wavefunction .fchk file
$end
$pcm
Theory SSVPE
METHOD SWIG
$end
$solvent
Dielectric 4.2247
OpticalDielectric 2.298
$end
This is the coordinate file.
$molecule
0 1
C 4.5493100 0.5937500 1.6421200
C 3.9240000 0.7839300 0.2489400
C 3.9624400 -0.5284800 -0.6837100
C 4.6243700 -1.7473700 -0.0143300
C 4.9302800 -1.8320300 1.3255300
C 4.8885100 -0.6267000 2.1811300
C 5.3075600 1.7602500 2.0086800
C 5.4536600 2.5957100 0.8320200
C 4.7834100 1.9509400 -0.2642000
C 5.3463100 1.9988600 -1.5208000
C 4.8539500 -0.3993700 -1.9282600
C 5.4443200 -2.4483800 -0.9657000
C 6.5030700 -3.2654700 -0.5517300
C 6.8082000 -3.3680300 0.8544500
C 6.0366800 -2.6485900 1.7745600
C 6.6816800 -1.9727100 2.8864700
C 5.9738500 -0.7290600 3.1342900
C 6.6863400 0.4104200 3.5253700
C 6.3433800 1.6880400 2.9479800
C 6.6287300 3.3295700 0.6349700
C 7.7118600 3.2398600 1.6014200
C 7.5722500 2.4365200 2.7331800
C 8.6797100 1.6075500 3.1785000
C 8.1301700 0.3527100 3.6685400
C 8.8083500 -0.8454100 3.4284700
C 8.0678300 -2.0349700 3.0369400
C 8.8701100 -2.7687800 2.0696400
C 8.2517700 -3.4229700 1.0009000
C 5.5876000 -1.6164800 -2.1455500
C 10.1664700 -1.8032800 -1.7149000
C 9.1242900 -1.7154100 -2.6415500
C 8.7709300 -0.4275900 -3.2188600
C 9.4750700 0.7198600 -2.8446000
C 10.5589800 0.6278200 -1.8851200
C 11.2060900 -0.7075200 0.0879200
C 10.6630800 -1.9634800 0.5787800
C 10.0212200 -2.6412000 -0.5346700
C 8.8396200 -3.3577600 -0.3283200
C 7.7558100 -3.2618000 -1.2915700
C 7.8951100 -2.4589200 -2.4234100
C 7.3259400 -0.3801300 -3.3566200
C 6.6353900 0.8103400 -3.1014800
C 7.3709800 2.0013900 -2.7138200
C 8.7609000 1.9625000 -2.5945400
C 9.4129700 2.6433400 -1.4861200
C 10.5205100 1.8172000 -1.0450600
C 10.8227300 1.7212900 0.3159700
C 11.1694100 0.4329300 0.8933800
C 10.0984000 -2.0277900 1.8555500
C 10.0600300 -0.8383900 2.6955000
C 10.5881000 0.3665300 2.2242600
C 9.8838000 1.6133600 2.4699300
C 10.0292700 2.4514200 1.2896400
C 8.9647400 3.2503400 0.8650000
C 8.6498700 3.3487700 -0.5519400
C 7.2049100 3.3985700 -0.6862600
C 6.5751800 2.7309700 -1.7428500
C 6.7874500 -1.6255900 -2.8656700
C 5.3819000 0.7922700 -2.3772000
C 10.8981300 -0.6086900 -1.3295300
C 2.4453400 -0.7605200 -1.0695900
C 2.3935600 1.1370300 0.3714100
H 2.2821300 -0.3355000 -2.0684600
H 2.1662200 1.3869800 1.4087800
N 1.6935000 -0.0716500 -0.0377800
C 2.1182400 -2.2515800 -1.2057900
O 2.2119100 -2.8370100 -2.2663600
O 1.7631400 -2.8267900 -0.0510400
C 2.0136300 2.4016300 -0.4242000
O 1.8531800 3.4874100 0.0908500
O 1.8847300 2.1583700 -1.7410800
C 1.4721900 -4.2390300 -0.1125300
H 1.1894800 -4.5179400 0.9015800
H 0.6521600 -4.4244500 -0.8098800
H 2.3562400 -4.7930400 -0.4361200
C 1.5284800 3.2915900 -2.5646600
H 1.4643900 2.9019300 -3.5795800
H 0.5678300 3.7000000 -2.2446700
H 2.2969900 4.0640700 -2.4915500
C -2.5694900 -0.0223000 -0.0529200
C -1.8531000 -0.5701700 -1.1254400
C -1.8279300 0.5153800 1.0123500
C -0.4568700 -0.5770000 -1.1464500
H -2.3938900 -0.9788500 -1.9741800
C -0.4361300 0.4986000 1.0115500
H -2.3513000 0.9400400 1.8638300
C 0.2772100 -0.0498800 -0.0706300
H 0.0446200 -0.9813400 -2.0184400
H 0.0946700 0.9010400 1.8675500
C -11.0699600 -2.4555000 -0.1113500
C -10.1245400 -3.4285400 -0.1020500
C -8.8372500 -2.7501200 0.0191700
N -9.0050300 -1.3935700 0.0639600
C -10.3560600 -1.1869100 0.0045700
C -10.0024000 3.5583700 0.1368500
C -10.9864800 2.6033100 0.1691300
C -10.3641300 1.3156500 0.0571600
N -9.0088800 1.5439800 -0.0315000
C -8.7380500 2.8937800 0.0038100
C -11.0091900 0.0654300 0.0427600
C -4.0105500 2.5078400 -0.3004200
C -4.9561600 3.4807500 -0.3098400
C -6.2397700 2.8088000 -0.1298500
N -6.0693300 1.4547200 -0.0321900
C -4.7205600 1.2454300 -0.1147700
C -7.4707500 3.4999700 -0.0731500
C -5.0692200 -3.4911500 0.2266900
C -4.0848600 -2.5364500 0.1943700
C -4.7095700 -1.2537600 0.0421700
N -6.0664600 -1.4846600 -0.0021600
C -6.3366400 -2.8318700 0.0962900
C -7.6047700 -3.4393600 0.0743400
C -4.0666200 -0.0055700 -0.0420600
C -7.4442800 4.9975800 -0.0927500
C -7.6323400 -4.9367300 0.1165800
C -12.5067000 0.0836600 0.0740100
C -6.9151700 5.7251700 0.9800500
C -6.8846500 7.1243700 0.9760300
C -7.3899100 7.8235200 -0.1270800
C -7.9225600 7.1113500 -1.2127100
C -7.9494100 5.7213500 -1.1893700
C -13.2118700 -0.3871700 1.1881300
C -14.6106500 -0.3739400 1.2326900
C -15.3323800 0.1166200 0.1375200
C -14.6429600 0.5905600 -0.9891900
C -13.2528200 0.5747500 -1.0139600
C -7.1689600 -5.7027200 -0.9596400
C -7.1939300 -7.1021000 -0.9317400
C -7.6880300 -7.7615300 0.2003800
C -8.1536900 -7.0103300 1.2905500
C -8.1265100 -5.6210900 1.2431300
H -12.1393700 -2.5723500 -0.2085500
H -10.2714700 -4.4951900 -0.1891000
H -10.1272900 4.6278100 0.2117400
H -12.0486500 2.7631400 0.2747100
H -8.3037000 0.8157000 -0.0641500
H -2.9436700 2.6225100 -0.4244900
H -4.8117800 4.5426700 -0.4447600
H -4.9434700 -4.5565100 0.3452900
H -3.0206300 -2.6922500 0.2832600
H -6.7725400 -0.7579200 -0.0490100
H -6.4710900 7.6464600 1.8306900
H -8.3048300 7.6661200 -2.0635700
H -15.1148000 -0.7424500 2.1181900
H -15.2153800 0.9616600 -1.8332700
H -6.8340000 -7.6547200 -1.7915100
H -8.5299800 -7.5350000 2.1628900
O -7.4093500 9.1854600 -0.2409300
O -16.6963300 0.1752700 0.0695800
O -7.7584600 -9.1196400 0.3392200
C -6.8773900 9.9646600 0.8237300
H -6.9932900 11.0048800 0.5171900
H -7.4294800 9.7968200 1.7569900
H -5.8136700 9.7489100 0.9844700
C -17.4533900 -0.2959300 1.1778000
H -17.2358800 0.2811100 2.0853800
H -18.4997500 -0.1572000 0.9033000
H -17.2649000 -1.3601000 1.3674500
C -7.3065100 -9.9372700 -0.7333100
H -7.4563600 -10.9667100 -0.4057900
H -7.8883000 -9.7575300 -1.6460700
H -6.2415500 -9.7728900 -0.9405700
H -6.5240000 5.1924300 1.8419500
H -8.3576900 5.1828100 -2.0397300
H -12.6612400 -0.7663100 2.0441500
H -12.7322700 0.9377800 -1.8954500
H -8.4875500 -5.0515300 2.0944900
H -6.7910500 -5.2010900 -1.8459800
$end
Fault information
qchem6cpu/bin/qchem: line 126: 1110068 Segmentation fault (core dumped) ${QCPROG_S} ${inp} ${scr}
Error in Q-Chem run part 1
Error in the Q-Chem run