这个二聚体我优化过T1态用UDFT 出来了，S1态的总也优化不出来卡了半个月了

老师这个是输出文件，我看了下好像是我计算时间超出要求的时间了，您能帮我看一下具体是什么原因吗?谢谢老师了
Sender: LSF System <lsfadmin@node31>
Subject: Job 51442: <OPT> in cluster <njtech2> Exited

Job <OPT> was submitted from host <login01> by user <hlma> in cluster <njtech2>.
Job was executed on host(s) <14*node31>, in queue <high>, as user <hlma> in cluster <njtech2>.
</gpfs/users_home/hlma> was used as the home directory.
</gpfs/users_home/hlma/xueyan/saomiao/s1/.> was used as the working directory.
Started at Results reported on
Your job looked like:

------------------------------------------------------------
# LSBATCH: User input
#!/bin/sh

#BSUB -q high
#BSUB -n 14
#BSUB -R "span[hosts=1]"
#BSUB -cwd .
#BSUB -e %J.err
#BSUB -o %J.out
#BSUB -J OPT

jobname=78s

username=`whoami`
Current_WORKDIR=`pwd`

Inputfile=${jobname}.com

export g09root=/gpfs/soft/g16
#source $g09root/bsd/g09.profile

export GAUSS_EXEDIR=/gpfs/soft/g16
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/gpfs/soft/g16

GAUSS_RUNDIR=/tmp/$username/$LSB_JOBID
if [ ! -a $GAUSS_RUNDIR ]; then
   echo "Scratch directory $GAUSS_RUNDIR created."
   mkdir -p $GAUSS_RUNDIR
fi

cp $Current_WORKDIR/$Inputfile  $GAUSS_RUNDIR

cd $GAUSS_RUNDIR

GAUSS_SCRDIR=$GAUSS_RUNDIR/${jobname}
if [ ! -a $GAUSS_SCRDIR ]; then
   echo "Scratch directory $GAUSS_SCRDIR created."
   mkdir -p $GAUSS_SCRDIR
fi
export GAUSS_SCRDIR
echo "Using $GAUSS_SCRDIR for temporary Gaussian 09 files."

echo "Starting Gaussian run at" `date`

time /gpfs/soft/g16/g16 < $GAUSS_RUNDIR/${jobname}.com >$GAUSS_RUNDIR/${jobname}.log

echo "Finished Gaussian run at" `date`

echo $Current_WORKDIR

mv $GAUSS_RUNDIR/*.chk $Current_WORKDIR

(... more ...)
------------------------------------------------------------

TERM_RUNLIMIT: job killed after reaching LSF run time limit.
Exited with exit code 140.

Resource usage summary:

    CPU time :                                   8428928.00 sec.
    Max Memory :                                 30546 MB
    Average Memory :                             13074.28 MB
    Total Requested Memory :                     -
    Delta Memory :                               -
    Max Swap :                                   128 MB
    Max Processes :                              5
    Max Threads :                                19
    Run time :                                   604808 sec.
    Turnaround time :                            638611 sec.

The output (if any) follows:

Scratch directory /tmp/hlma/51442 created.
Scratch directory /tmp/hlma/51442/78s created.
Using /tmp/hlma/51442/78s for temporary Gaussian 09 files.
Starting Gaussian run at Wed May 1 04:42:35 CST 2019


PS:

Read file <51442.err> for stderr output of this job.

“都没有得到结果”、“任务7天后停掉了”这种描述没法给回答者提供任何有效信息。自行看输出文件，把对于解决问题可能有效的信息呈献给回答者

这和加不加D3校正没有直接关系

优化用def-tzvp或6-311G**就足够了，def2-TZVP是给算能量用的

加不加D3仔细看此文
谈谈“计算时是否需要加DFT-D3色散校正？”
http://sobereva.com/413（http://bbs.keinsci.com/thread-9772-1-1.html）