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专业: 理论和计算化学

[求助] Warning!!: The largest alpha MO coefficient is 0.21983715D+02

进行结构优化时，出现如下错误：

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.
SCF Done:  E(RHF) =  -359.874160837    A.U. after 1 cycles
         Convg  = 0.2474D-08          -V/T =  2.3424
ExpMin= 2.79D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=       5 IDoV=-2
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Defaulting to unpruned grid for atomic number  79.
Range of M.O.s used for correlation:    5 206
NBasis= 206 NAE= 23 NBE= 23 NFC=    4 NFV=    0
NROrb= 202 NOA= 19 NOB= 19 NVA= 183 NVB= 183

**** Warning!!: The largest alpha MO coefficient is  0.21983715D+02

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