# Help me to solve the problem

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Posted by Wang on May 30, 2009 at 07:57:51:

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!

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if B is 1s22s22p1, what is Li?

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