[Columbus] Error in non-adiabatic couplings calculation

[guanyafu at dicp.ac.cn]

Hello Everyone,

I am trying to calculate the non-adiabatic couplings of three 2A'' states of HO2 system.

The MCSCF and MRCI converged and the gradients of each states were computed successfully. But when calculating the couplings, an error occured.

=== runls ===
---- Computing 3 couplings ----


 -------- NAD. COUPLING for DRT:1 STATE:1 AND DRT:1 STATE:2 --------
opening file =ciudgls
opening file =ciudgls
extracted: energy1= -148.2827752215   energy2=-148.1006227547   deltae=-0.182152466800005
starting cigrd.x -m 2700 at Fri Dec 11 02:02:46 CST 2015

 -------------------- cigrd.x ------------------------
 Total energy (ciudg) :    -0.000000000033
  Effective energy     :    -0.000000006980
  Delta E              :     0.000000006947
  ---------------------------------------------------
 starting tran.x -m 2700  at Fri Dec 11 02:02:47 CST 2015

 -------------------- tran.x ------------------------
 ---------------------------------------------------
 starting dalton.x -m 2700 > abacusls at Fri Dec 11 02:02:47 CST 2015

 -------------------- dalton.x ------------------------
  Nuclear repulsion energy:       38.4681830809

 Irred. repr. : A '    A "
 # orbitals  :  39 16
 ---------------------------------------------------

 Calculating the Dx(r,s) term of D[CSF] nonadiabatic coupling term.
starting tran.x -m 2700  at Fri Dec 11 02:02:47 CST 2015

 *** Error occured! ***

 allocate: status=                     0
end of cigrd
 prnopt=                     0
end of tran
  SKIPPING TWOEXP ....
 IGNORING BNDCHK
*** End of DALTON calculation ***
 prnopt=                     0
 bummer (fatal): tran1e: from sifr1x, ierr=-3
bummer

The input files are attached.

How can I solve this problem?

Thanks!

Yafu Guan
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