For this input:
$molecule
-18 1
P 2.0893859999999984 17.4227565499999919 -1.5614166499999984
~640 atoms
$end
$external_charges
-4.8801612999999966 21.4561579499999908 2.3491821500000047 -0.0116000000056975
-3.8312034000000001 21.7351153499999903 2.4490127500000018 0.1962999999943025
~4000 external charges
$end
$rem
QM_MM true
BASIS def2-SVP
MEM_STATIC 3000
METHOD hf
SYMMETRY false
SYM_IGNORE true
NBO true
$end
$nbo
archive
$end
After the SCF completes, we get this message:
Begin NBO analysis for the ground state
This is the NBO5 program in Q-Chem
(Use NBO_EXTERNAL to run external NBO6 or NBO7)
*********************************** NBO 5.0 ***********************************
I get this error message:
forrtl: severe (37): inconsistent record length, unit 1, file /work/BASELINE/10_Ang_box_HMR_NaCl/QMMM_setup/fort.1
Image PC Routine Line Source
qcprog.exe.LINUX_ 000000001C5678B3 Unknown Unknown Unknown
qcprog.exe.LINUX_ 000000001C5BA1B3 Unknown Unknown Unknown
qcprog.exe.LINUX_ 0000000005AE4D9A Unknown Unknown Unknown
qcprog.exe.LINUX_ 0000000005AE71A1 Unknown Unknown Unknown
qcprog.exe.LINUX_ 000000000599037D Unknown Unknown Unknown
qcprog.exe.LINUX_ 000000000598AFA9 Unknown Unknown Unknown
qcprog.exe.LINUX_ 0000000004AAEF3F Unknown Unknown Unknown
qcprog.exe.LINUX_ 0000000004AA8E5A Unknown Unknown Unknown
qcprog.exe.LINUX_ 0000000004AAC2EB Unknown Unknown Unknown
qcprog.exe.LINUX_ 00000000004545F7 Unknown Unknown Unknown
qcprog.exe.LINUX_ 0000000000453A3B Unknown Unknown Unknown
qcprog.exe.LINUX_ 000000000043A7B3 Unknown Unknown Unknown
qcprog.exe.LINUX_ 000000000043839A Unknown Unknown Unknown
libc-2.28.so 00007FBB81D70493 _libc_start_main Unknown Unknown
qcprog.exe.LINUX 000000000040C079 Unknown Unknown Unknown
Error in Q-Chem run part 1
Error in the Q-Chem run
Any ideas on why this happened? What is the cause? Are point charges not supported in NBO5?
I get different failures when I use nbo7.i4.exe
Thanks.