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feiyang1210

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注册: 2007-12-29

[求助] BSSE校正出错

输入文件如下：
%chk=1bsse.chk
%mem=800MB
%nprocshared=4
# MP2/6-31g(d,p) Counterpoise=2

[No Title]

0 1 0 1 0 1
C                6.27618700 -0.32571400 0.76813400
C                5.35158700 0.37000800 0.10162100
C                3.92092700 0.00495900 0.05473300
O                3.09606800 0.65936600 -0.56809000
O                3.60763100 -1.10195400 0.75050500
C                -0.78439500 -0.78355200 -0.34354600
C                -1.98559700 -1.45433100 -0.12543700
C                -3.12258800 -0.70990800 0.16471700
C                -3.06602000 0.68084100 0.23609800
C                -1.85354800 1.32370100 0.01683000
C                -0.66622900 0.61666800 -0.27853000
O                0.45035700 1.32125400 -0.47670000
Cl             -1.78625500 3.06652800 0.11089600
Cl             -4.64820900 -1.53205600 0.44401900
Cl                0.63850400 -1.74903400 -0.74136300
H                7.31581200 -0.01430500 0.77356300
H                6.01899900 -1.22052600 1.32478900
H                5.59312900 1.26708400 -0.45856600
H                2.65573500 -1.26950700 0.62616800
H                -2.02505300 -2.53439800 -0.18717600
H                -3.95155900 1.26147400 0.46162300
H                1.26987500 0.79235200 -0.58422900
输出文件：
%chk=1bsse.chk
%mem=800MB
%nprocshared=4
Will use up to 4 processors via shared memory.
-------------------------------
# MP2/6-31g(d,p) Counterpoise=2
-------------------------------
1/38=1,62=2/1;
2/12=2,17=6,18=5,40=1/2;
1/38=1,53=5172,62=2/22;
3/5=1,6=6,7=101,11=9,16=1,25=1,30=1/1,2,3;
4//1;
5/5=2,38=5/2;
8/10=2/1;
9/16=-3/6;
6/7=2,8=2,9=2,10=2/1;
1/53=4052,62=2,63=1/22;
3/5=7,6=11,7=101,11=9,16=1,25=1,30=1,82=7/1,2,3;
4//1;
5/5=2,38=5/2;
8/10=2/1;
9/16=-3/6;
6/7=2,8=2,9=2,10=2/1;
1/53=3042,62=2,63=2/22;
3/5=7,6=11,7=101,11=9,16=1,25=1,30=1,82=7/1,2,3;
4//1;
5/5=2,38=5/2;
8/10=2/1;
9/16=-3/6;
6/7=2,8=2,9=2,10=2/1;
1/53=2032,62=2,63=3/22;
3/5=7,6=11,7=101,11=9,16=1,25=1,30=1,82=7/1,2,3;
4//1;
5/5=2,38=5/2;
8/10=2/1;
9/16=-3/6;
6/7=2,8=2,9=2,10=2/1;
1/53=1022,62=2,63=4/22;
3/5=7,6=11,7=101,11=9,16=1,25=1,30=1,82=7/1,2,3;
4//1;
5/5=2,38=5/2;
8/10=2/1;
9/16=-3/6;
6/7=2,8=2,9=2,10=2/1;
1/53=5014,62=2,63=5/22;
99/5=1,9=1/99;
----------
[No Title]
----------
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1 in supermolecule
Charge =  0 Multiplicity = 1 in fragment  1.
Charge =  0 Multiplicity = 1 in fragment  2.
C                   6.27619  -0.32571 0.76813
C                   5.35159 0.37001 0.10162
C                   3.92093 0.00496 0.05473
O                   3.09607 0.65937  -0.56809
O                   3.60763  -1.10195 0.75051
C                   -0.7844 -0.78355  -0.34355
C                   -1.9856 -1.45433  -0.12544
C                   -3.12259  -0.70991 0.16472
C                   -3.06602 0.68084 0.2361
C                   -1.85355 1.3237 0.01683
C                   -0.66623 0.61667  -0.27853
O                   0.45036 1.32125  -0.4767
Cl                -1.78626 3.06653 0.1109
Cl                -4.64821  -1.53206 0.44402
Cl                   0.6385 -1.74903  -0.74136
H                   7.31581  -0.01431 0.77356
H                   6.019 -1.22053 1.32479
H                   5.59313 1.26708  -0.45857
H                   2.65574  -1.26951 0.62617
H                   -2.02505  -2.5344 -0.18718
H                   -3.95156 1.26147 0.46162
H                   1.26988 0.79235  -0.58423

Atoms in 1 fragments were given but there should be 2.
Error termination via Lnk1e in /usr/g09/l101.exe at Mon Mar 21 20:13:07 2016.
Job cpu time:  0 days  0 hours  0 minutes  0.7 seconds.
File lengths (MBytes):  RWF=    5 Int=    0 D2E=    0 Chk=    1 Scr=    1

刚开始学习BSSE校正，求助如何解决啊，谢谢

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