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pheonix98

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注册: 2008-03-24

[交流] [求助] l1 的错误解决

急求大家帮忙解决这个错误问题:
L1:
全文件
%mem=2gb
%nproc=2
#p bmk/6-311++g(2df,2p)

bmk single

0 1
c
c 1 cc2
c 2 cc3       1 ccc3
c 3 cc4       2 ccc4       1 dih4
o 4 oc5       3 occ5       2 dih5
h 2 hc6       1 hcc6       4 dih6
h 2 hc7       1 hcc7       4 dih7
h 1 hc8       4 hcc8       5 dih8
h 3 hc9       4 hcc9       5 dih9
h 1 hc10    4 hcc10       5 dih10
h 3 hc11    4 hcc11       5 dih11

cc2       1.559802
cc3       1.559802
ccc3       90.792
cc4       1.538855
ccc4       88.259
dih4       -4.156
oc5       1.203304
occ5       133.797
dih5    -174.257
hc6       1.092119
hcc6       113.451
dih6    -111.936
hc7       1.091675
hcc7       114.937
dih7       122.285
hc8       1.095605
hcc8       112.681
dih8       -69.147
hc9       1.095605
hcc9       112.681
dih9       69.147
hc10       1.094664
hcc10    114.644
dih10       55.070
hc11       1.094664
hcc11    114.644
dih11    -55.070

报错:
%mem=2gb
%nproc=2
Will use up to 2 processors via shared memory.
-----------------------
#p bmk/6-311++g(2df,2p)
-----------------------
  QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.
#P BMK/6-311++G(2DF,2P)
'
Last state="GCL"
TCursr=  909 LCursr= 3
Error termination via Lnk1e in /home/user/ustcguo/g03/l1.exe

小弟刚上手.多谢多谢

[ Last edited by pheonix98 on 2008-4-8 at 12:13 ]

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