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totoymy

铜虫 (小有名气)

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在线: 16.3小时
虫号: 1326694
注册: 2011-06-19
性别: MM
专业: 理论和计算化学

[求助] gaussian 总出错，麻烦帮忙看一下~

输入文件：
%chk=dimer2.chk
%mem=4000mb
%nproc=4
# PW91PW91/6-31g** iop(3/33=1,5/33=1) nosymm gfprint
最后报错语句：

Cycle 128  Pass 1  IDiag  1:
One-electron energy=-0.493205605205D+05
RMSU=  2.92D-11 CP:  1.00D+00  9.36D-01  6.97D-01 -4.21D-05 -6.41D-01
                  CP:  3.00D+00  7.51D-02  1.45D+00  7.96D-01  9.64D-02
1/2 =    22981.362356461470
Calling FoFDFT with Acc= 0.10D-09 ICntrl=  400011 IRadAn=    4.
Ex=       -759.745637764464 Ec=       -27.763511149510
1/2 + E(ex) + E(corr)=    22193.853207547490
E= -7770.20250459911    Delta-E=       0.000407499221 Rises=F Damp=F
DIIS: error= 8.34D-03 at cycle 110 NSaved=  20.
NSaved=20 IEnMin=16 EnMin= -7770.79894785949    IErMin=16 ErrMin= 6.31D-05
ErrMax= 8.34D-03 EMaxC= 1.00D-01 BMatC= 1.67D-01 BMatP= 1.15D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.337D-02 0.246D-02-0.109D-02-0.880D-02-0.642D-02-0.134D-01
Coeff-Com: -0.692D-02-0.292D-02-0.856D-02 0.124D+00-0.605D-01-0.373D-01
Coeff-Com:  0.219D-01 0.440D+00-0.156D+00 0.224D+00 0.306D+00 0.177D+00
Coeff-Com: -0.992D-01 0.101D+00
Coeff:    0.337D-02 0.246D-02-0.109D-02-0.880D-02-0.642D-02-0.134D-01
Coeff:    -0.692D-02-0.292D-02-0.856D-02 0.124D+00-0.605D-01-0.373D-01
Coeff:    0.219D-01 0.440D+00-0.156D+00 0.224D+00 0.306D+00 0.177D+00
Coeff:    -0.992D-01 0.101D+00
Gap=    0.000 Goal= None Shift= 0.000
RMSDP=1.67D-07 MaxDP=8.73D-06 DE= 4.07D-04 OVMax= 1.83D-04

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