Help me to solve the problem

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: Dear molcas users and experts: : I do a calcualtion used molcas6.4 The input file is: : !ln -fs /home/wyf/tmp/Noname.32429/Noname.OneInt ONEINT : !ln -fs /home/wyf/tmp/Noname.32429/Noname.OrdInt ORDINT : !ln -fs /home/wyf/tmp/Noname.32429/Noname.RunFile RUNFILE : !ln -fs /home/wyf/tmp/Noname.32429/Noname.JobIph JOBOLD : &RASSCF &END : Title : the sa-rasscf calculation : Spin : 1 : Symmetry : 1 : JOBIPH : CIRESTART : Nactel : 16 0 0 : Inactive : 59 : Ras2 : 13 : Frozen : 23 : Iterations : 200, 200 : Ciroot : 1 1 : 1 : THRS : 1.0e-06, 1.0e-03, 1.0e-03 : End of input : !cp $Project.JobIph $Project.Job001 : &CASPT2 &END : Title : the ms-caspt2 calculaton : IMAGINARY : 0.2 : IPEAshift : 0.25 : MAXITER : 150 : *THRESHOLDS : *1.0d-10, 1.0d-08 : End of input : !cp $Project.JobMix $Project.JobMix001 : But a problem appeared after about 20 seconds. : The problem is : : Input orbitals: : --------------- : The MO-coefficients are taken from the file JOBOLD : title:the sa-rasscf calculation : The CI-coefficients are taken from the file JOBOLD : ************************************************************************************************************************ : * * : * Wave function control section * : * * : ************************************************************************************************************************ : : RASSCF iterations: Energy and convergence statistics : ---------------------------------------------------- : Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) : iter iter root energy change element value param shift minimum type update CPU : ******************************************************************************* : ******************************************************************************* : *** *** : *** *** : *** Location: AixRd *** : *** File: ORDINT1 *** : *** *** : *** *** : *** Premature abort while reading buffer from disk: *** : *** Condition: rc != LenBuf *** : *** Actual : 0!= 34816 *** : *** *** : *** *** : ******************************************************************************* : ******************************************************************************* : --- Stop Module: rasscf at Sat May 30 13:32:11 CST 2009 /rc= 97 --- : Non-zero return code - check program input/output : --- Stop Module: auto at Sat May 30 13:32:11 CST 2009 /rc=97 --- : Could you help me to solve this problem? : Thank you very very much!