RASSCF 计算报错 MOLCAS error: Terminating!, code = 112 - 计算化学公社

这里是计算CASSCF（3,3）的input文件（Cu3anion1cas7.input），体系有65个原子
&GATEWAY
Title=Cu3anion1cas7
Coord=Cu3.xyz
Group=C1
Basis=ANO-RCC-VDZP
&SEWARD
CHOLESKY
&SCF
UHF
CHARGE=-1
SPIN=2
&RASSCF
Title=TheCASSCF energy of comp2 with C1 symmetry
NACTEL=30 0
RAS2=3
&CASPT2
MAXITER
20
MULTISTATE
1 1
IPEASHIFT
0.1
End otinput

用的脚本是
#!/bin/bash

###Job name
#PBS-N Cu3anion1cas7

#PBS-S /bin/bash
#PBS-j oe
#PBS-l nodes=1:ppn=20
#PBS-l walltime=2400:00:00
#PBS -V
#PBS-q dpool2
cat"$PBS_NODEFILE"

cd$PBS_O_WORKDIR
exportMOLCAS_CPUS=20
exportMOLCAS_MEM=2600
exportMOLCAS_MOLDEN=ON
exportProject=Cu3anion1cas7
exportWorkDir=/state/partition1/Cu3anion1cas7.work
mkdir$WorkDir 2>/dev/null
ulimit-s unlimited
ulimit-l unlimited
molcas-f Cu3anion1cas7.input

但在log文件中，算到RASSCF时计算出错。
  MOLCASexecuting module RASSCF with 2600 MB of memory
         at 03:59:38 ThuDec  3 2015
Parallelrun using  20 nodes, running replicate-data mode

********************ERROR *********************
###############################################################################
###############################################################################
###                                                                   ###
###                                                                   ###
### No such wave function.                                           ###
###                                                                   ###
###                                                                   ###
###############################################################################
###############################################################################
Thefollowing combined specifications are wrong.
Nr ofactive electrons NACTEL= 3
Nr ofactive orbitals    NAC= 3
Spindegeneracy       ISPIN= 3
Therecan be no such wave function.
************************************************
MOLCASerror: Terminating!, code = 112
MOLCASerror: Terminating!, code = 112
MOLCASerror: Terminating!, code = 112
MOLCASerror: Terminating!, code = 112
MOLCASerror: Terminating!, code = 112
MOLCASerror: Terminating!, code = 112
MOLCASerror: Terminating!, code = 112
MOLCASerror: Terminating!, code = 112
MOLCASerror: Terminating!, code = 112
MOLCASerror: Terminating!, code = 112
MOLCASerror: Terminating!, code = 112
MOLCASerror: Terminating!, code = 112
---Stop Module:  rasscf at Thu Dec  3 04:01:52 2015 /rc=_INPUT_ERROR_ ---
---Module rasscf spent 2 minutes and 15 seconds

User input error

  ...............................................................................
  ...............................................................................
.....Sorry to interrupt the festivities, Dave, but I think we've got aproblem.
.....It can only be attributable to humanerror................................
  ...............................................................................

Non-zeroreturn code - check program input/output
---Stop Module:  auto at Thu Dec  3 04:02:03 2015 /rc=_INPUT_ERROR_ ---
---Module auto spent 18 hours and 29 minutes

用的服务器内存是64G，20核的。
请问一下，是什么原因呢？谢谢您