Molcas Forum

Kalpa

Member

Registered: 2022-04-09

Posts: 12

Non-zero return code

Dear OpenMolcas Developers

I was doing Optimization of a molecule at CASPT2/aug-cc-pVDZ level of theory. But I am getting the following error.
Can anyone please let me know why this problem is coming. How should I overcome this problem.

MOLCAS.log

Variance of |WF0>:       1.4390823109
Variance of |WF0>:       1.4456735579
--- Stop Module: numerical_gradient at Wed Jan  3 14:05:13 2024 /rc=-1 ---
*** files: xmldump
saved to directory /home/kalpa/CALC/molecules/VCN/psm_calc/selected_cas_sa/aug-cc-pVDZ/5-0-2_6-10/Opt_freq
--- Module numerical_gradient spent 45 minutes 29 seconds ---
.########################.
.# Non-zero return code #.
.########################.
Aborting...
Timing: Wall=75294.57 User=46393.52 System=10174.27

MOLCAS.input

**     MOLCAS.input generated by molcas_input.py Version 2.1

&GATEWAY
COORD
7

C1     -1.322749000     -0.680827000     -0.260030000
H2     -0.762412000     -1.609697000     -0.260030000
H3     -2.406008000     -0.745411000     -0.260030000
C4     -0.685465000      0.498219000     -0.260030000
H5      0.400305000      0.552706000     -0.260030000
C6     -1.371062000      1.755426000     -0.260030000
N7     -1.900927000      2.791982000     -0.260030000
GROUP = nosym
TITLE = Molcas-Opt
BASIS = aug-cc-pVDZ


**     ================ Optimization ================

>> COPY FORCE SingletOrbitals.RasOrb INPORB
>>> DO WHILE

&SEWARD

&RASSCF
SPIN   = 1
NACTEL = 6,0,0
INACT  = 11
RAS2   = 10
CIROOT = 5,5,1
LUMORB

&CASPT2
SHIFT      = 0.0
IMAGINARY  = 0.00
IPEASHIFT  = 0.25
MAXITER    = 120
* If using MOLCAS v>=8.1, uncomment the following line to get CASPT2 properties (dipole moments):
*PROP
MULTISTATE = 5 1 2 3 4 5
RLXROOT = 1

&SLAPAF
>>> ENDDO

**     ================ Frequencies ================

&MCKINLEY


*     Infos:
*     kalpa at compute.server
*     Date: 2024-01-02 17:09:44.857187
*     Current directory: /home/kalpa/CALC/molecules/VCN/psm_calc/selected_cas_sa/aug-cc-pVDZ/5-0-2_6-10/Opt_freq