Dear Mrs./Ms/Sir,
While running an optimization of the TS at the CASSSCF level of theory, the calculation crushed with the following output:
Charge (ESU x 10^10)
0.0000
Dipole Moment (Debye)
X -0.3522 Y -1.0170 Z -0.0076
Tot 1.0762
Quadrupole Moments (Debye-Ang)
XX -37.3692 XY -6.1148 YY -35.0199
XZ -0.0243 YZ -0.0123 ZZ -30.9875
Octopole Moments (Debye-Ang^2)
XXX -30.6615 XXY -7.3178 XYY -3.8794
YYY 8.3668 XXZ -0.0530 XYZ -0.0186
YYZ 0.0125 XZZ -2.9930 YZZ 0.4716
ZZZ -0.0114
Hexadecapole Moments (Debye-Ang^3)
XXXX -375.7932 XXXY -42.7486 XXYY -75.5448
XYYY -18.2430 YYYY -81.2379 XXXZ -0.1739
XXYZ -0.0663 XYYZ -0.0032 YYYZ -0.0367
XXZZ -54.7427 XYZZ -5.3254 YYZZ -18.7890
XZZZ -0.0531 YZZZ -0.0156 ZZZZ -42.9343
We have computed and dumped the frozen gradient with driver_scfmi. Skip drvman.
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 376:
FileMan error: End of file reached prematurely reading (8) bytes in file FILE_ENERGY_OPTIMIZE
Path: /home/scr/arikco/qchem737499/11101.0
Please submit a crash report at Q-Chem Crash Reporter
My input was as follows:
$comment
Optimize HXeNH2 TS then perform vibrational analysis on final structure.
$end
$molecule
0 1
N 2.4050330 -0.1896840 -0.0006990
Xe -0.4030680 -0.0232200 -0.0000320
H -1.2787395 1.7248850 0.0022659
H 2.2372750 0.4202150 0.8028730
H 2.2375000 0.4281860 -0.7982480
$end
$rem
BASIS GEN
ECP GEN
ECP_FIT = TRUE
PURECART 1
cas_method 2 ! casscf
cas_n_elec 16
cas_n_orb 12
cas_n_roots 1 ! gr, default
cas_save_nat_orbs TRUE !overwrite MOs with CAS natural orbs
max_casscf_cycles 999
jobtype ts
exchange hf
MAX_SCF_CYCLES 999
GEOM_OPT_MAX_CYCLES 999
geom_print TRUE
PRINT_DIST_MATRIX 999
GEOM_OPT_PRINT 5
USE_LIBPT true
$end
$basis
N 0
S 6 1.00
6293.480 0.00196979
949.0440 0.0149613
218.7760 0.0735006
63.69160 0.2489370
18.82820 0.6024600
2.720230 0.2562020
SP 3 1.00
30.63310 0.111906 0.0383119
7.026140 0.921666 0.237403
2.112050 -0.00256919 0.817592
SP 1 1.00
0.684009 1.000000 1.000000
SP 1 1.00
0.200878 1.000000 1.000000
SP 1 1.00
0.0639000 1.0000000 1.0000000
D 1 1.00
1.8260000 1.0000000
D 1 1.00
0.4565000 1.0000000
Xe 0
S 1 1.00
0.7127000 1.0000000
S 1 1.00
0.5719000 1.0000000
S 1 1.00
0.1519000 1.0000000
P 1 1.00
1.2353000 1.0000000
P 1 1.00
0.3726000 1.0000000
P 1 1.00
0.1229000 1.0000000
D 1 1.00
4.5119000 1.0000000
D 1 1.00
2.4799000 1.0000000
D 1 1.00
1.2983000 1.0000000
D 1 1.00
0.5435000 1.0000000
H 0
S 3 1.00
33.86500 0.0254938
5.094790 0.190373
1.158790 0.852161
S 1 1.00
0.325840 1.000000
S 1 1.00
0.102741 1.000000
S 1 1.00
0.0360000 1.0000000
P 1 1.00
1.5000000 1.0000000
P 1 1.00
0.3750000 1.0000000
$end
$ecp
XE 0
XE-ECP 3 36
f potential
4
2 2.24699998 -2.98907089
2 6.12760019 -16.86190414
2 23.48080063 -80.85955811
1 72.73519897 -23.83045006
s-f potential
6
2 1.24269998 36.93946457
2 1.45309997 -117.99051666
2 1.92760003 217.58146667
2 2.56839991 -132.93127441
1 3.60890007 13.86918831
0 2.81739998 7.20968485
p-f potential
6
2 1.02950001 38.26582718
2 1.20910001 -120.96846008
2 1.59679997 217.59863281
2 2.10870004 -144.18939209
1 3.15689993 33.80591965
0 17.37170029 5.23532295
d-f potential
6
2 2.25279999 -17.56745148
2 2.73140001 46.21330261
2 3.76239991 -80.85101318
2 5.32089996 97.02409363
1 8.73659992 -0.88147599
0 18.91500092 8.33844185
$end
$geom_opt
hessian_verify = recomputed !Recompute Exact Hessian for verification
final_vibrational_analysis = true !Perform Vibrational Analysis on optimized Hessian
$end
I thank you in advance for your help.
Best Regards,
Arik