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Rervia

金虫 (正式写手)

应助: 0 (幼儿园)
金币: 1689.9
散金: 165
帖子: 350
在线: 113.6小时
虫号: 880807
注册: 2009-10-22
专业: 天然有机化学

[求助] 请帮忙看看高斯09运行时出现的状况已有1人参与

.......
Rotational constants (GHZ):    0.1566398    0.0907653    0.0762853
Standard basis: 6-31+G(d,p) (6D, 7F)
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
892 basis functions,  1454 primitive gaussians, 892 cartesian basis functions
144 alpha electrons    143 beta electrons
   nuclear repulsion energy    5182.1869197553 Hartrees.
NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T
One-electron integrals computed using PRISM.
NBasis= 892 RedAO= T  NBF= 892
NBsUse= 887 1.00D-06 NBFU= 887
Initial guess read from the read-write file.
B after Tr=    0.000000 0.000000 0.000000
      Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7517 S= 0.5008
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn=       0 AccDes= 0.00D+00
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=       0 IDoV= 1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
FoFCou: FMM=F IPFlag=          0 FMFlag=    100000 FMFlg1=       2001
      NFxFlg=          0 DoJE=T BraDBF=F KetDBF=T FulRan=T
      Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=    500 IOpCl=  0
      NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
      I1Cent=          4 NGrid=          0.
Symmetry not used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on          energy=1.00D-06.
No special actions if energy rises.
EnCoef did    6 forward-backward iterations
Restarting incremental Fock formation.

直接用mercury打开晶体数据转化成mol2文件，然后启动Gauss View 5.08打开mol2文件，进行Gaussian calculation setup，Job Type 中选择了optimization，收敛标准选择use tight convergence criteria;Method选择基态（DFT/B3LYP, 6-31G + d, p), charge=-1, spin=2;从昨天下午到今天早上一直还处于这个界面，请问是不是运算出错了?初次接触高斯09计算ECD，请各位多多指教