Checking the input file for inconsistencies... Error Debug

Hridita_Purba_Saha · December 22, 2025, 11:23pm

Hi, I am trying to compute ET coupling between OPP and TEA using GMH method but I am constantly encountering this error : “Checking the input file for inconsistencies…” and my job is getting terminated. This is my input file:
$molecule
0 1
H 1.2945544 -1.3935578 -2.3741943
C 0.7009073 -0.6599476 -2.9101978
C -0.0347132 0.2901315 -2.1931721
C -0.7703337 1.2402106 -2.9101978
H -1.3639808 1.9738208 -2.3741943
C -0.7704486 1.2404896 -4.3000078
H -1.3536002 1.9821964 -4.8367939
C -0.0347132 0.2901315 -5.0010610
H -0.0347132 0.2901315 -6.0863461
C 0.7010222 -0.6602266 -4.3000078
H 1.2841738 -1.4019334 -4.8367939
C -0.0347132 0.2901315 -0.7088554
C -0.0352334 1.4879618 0.0130492
C -0.0341930 1.4879618 1.4005526
C -0.0347132 0.2901315 2.1224572
C -0.0352334 -0.9076988 1.4005526
C -0.0341930 -0.9076988 0.0130492
C -0.0347132 0.2901315 3.6067739
C 0.7009073 1.2402106 4.3237996
C 0.7010222 1.2404896 5.7136096
C -0.0347132 0.2901315 6.4146628
C -0.7704486 -0.6602266 5.7136096
C -0.7703337 -0.6599476 4.3237996
H -0.0237787 2.4346169 -0.5175733
H -0.0456477 2.4346169 1.9311751
H -0.0237787 -1.8543539 1.9311751
H -0.0456477 -1.8543539 -0.5175733
H 1.2945544 1.9738208 3.7877961
H 1.2841738 1.9821964 6.2503957
H -0.0347132 0.2901315 7.4999479
H -1.3536002 -1.4019334 6.2503957
H -1.3639808 -1.3935578 3.7877961
N 0.1014491 -0.8479077 -0.6499654
C -1.2840573 -0.4370145 -0.8921652
C -1.7365486 0.6990803 0.0165998
C 0.6787973 -1.5004962 -1.8278447
C 1.1072584 -0.5145835 -2.9075923
C 0.2011805 -1.7043235 0.5347859
C 1.5909372 -1.7018999 1.1589571
H -1.9711734 -1.2970434 -0.7959007
H -1.3627839 -0.0999236 -1.9285962
H -1.7005976 0.4214326 1.0734802
H -2.7673319 0.9826079 -0.2146951
H -1.0985353 1.5760655 -0.1232681
H -0.0230138 -2.2438042 -2.2474142
H 1.5600545 -2.0611516 -1.5063609
H 0.2651336 0.0621563 -3.2992401
H 1.5610640 -1.0468066 -3.7485357
H 1.8420416 0.1901880 -2.5087652
H -0.1070006 -2.7388988 0.2979623
H -0.5105538 -1.3381734 1.2788917
H 2.3529718 -2.0816052 0.4729771
H 1.6062189 -2.3348308 2.0508338
H 1.8753835 -0.6872430 1.4506745
$end

$rem
BASIS = 6-31G(d,p)
METHOD = CIS
CIS_N_ROOTS 20
CIS_SINGLETS = TRUE
CIS_TRIPLETS = FALSE
CIS_STATE_DERIV = 1
STS_GMH = TRUE
SOLVENT_METHOD = PCM
MEM_TOTAL = 64000
MEM_STATIC = 6000
$end

$pcm

THEORY CPCM
heavypoints 590
method swig
radii bondi
solver inversion

$end

$solvent
DIELECTRIC 35.688
OPTICALDIELECTRIC 1.8068
$end
Could anyone help me with this?

jherbert · December 23, 2025, 5:16pm

what does the end of the output file look like? That “checking for inconsistencies” is designed to catch incompatible keywords in the input file.

Hridita_Purba_Saha · December 23, 2025, 7:07pm

Job is consistently terminating during the initial setup stage, specifically at the “Checking the input file for inconsistencies” step, and exits with a segmentation fault (core dumped). The SCF does not start. I sharing the output file message:

Q-Chem begins on Tue Dec 23 11:00:02 2025

Host:
0

 Scratch files written to /scratch1/hsaha/scratch/qchem/2371421/qchem1233302//

Checking the input file for inconsistencies… /apps/generic/qchem/6.3.0/openmp/bin/qchem: line 129: 1233315 Segmentation fault (core dumped) ${QCPROG_S} ${inp} ${scr}
Error in Q-Chem run part 1
remove work dirs /scratch1/hsaha/scratch/qchem/2371421/qchem1233302.0 – /scratch1/hsaha/scratch/qchem/2371421/qchem1233302.0
rm -rf /scratch1/hsaha/scratch/qchem/2371421/qchem1233302.0
rm -rf /scratch1/hsaha/scratch/qchem/2371421/qchem1233302
Error in the Q-Chem run

jherbert · December 23, 2025, 8:18pm

Are those actual blank lines in your PCM file? Those are not allowed. I can reproduce your behavior with those blank lines, but when I remove them the job runs normally (using Q-Chem 6.4).