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[½»Á÷] ¡¾ÇóÖú¡¿¸ß˹¼ÆËã³öÏÖFatal Problem: The smallest alpha delta epsilon is -0.785373

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#p pw91pw91/LANL2DZ IOP(9/40=2) td(Singlets,nstates=800) SCF=QC
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SCF Done:  E(RPW91-PW91) =  -1626.10241134     a.u. after  363 cycles
            Convg  =    0.1452D-07                  1496 Fock formations.
              S**2 =  0.0000                  -V/T =  4.1595
Leave Link  508 at Mon Jan 31 18:17:11 2011, MaxMem= 1342177280 cpu:   20539.8
(Enter /home/bjwang/g09/l801.exe)
Range of M.O.s used for correlation:     1   264
NBasis=   264 NAE=   114 NBE=   114 NFC=     0 NFV=     0
NROrb=    264 NOA=   114 NOB=   114 NVA=   150 NVB=   150

**** Fatal Problem: The smallest alpha delta epsilon is -0.78537370D-01

Error termination via Lnk1e in /home/bjwang/g09/l801.exe at Mon Jan 31 18:17:13 2011.
Job cpu time:  0 days  5 hours 42 minutes 27.5 seconds.
File lengths (MBytes):  RWF=     72 Int=      0 D2E=      0 Chk=      2 Scr=      1
                                                                    2960,2        Bot
Ô­À´Ã»¼Ó SCF=QCÒ²³ö´í
{Convergence criterion not met.
SCF Done:  E(RPW91-PW91) =  -1626.25912185     A.U. after  129 cycles
             Convg  =    0.7743D-06             -V/T =  4.1456
KE= 5.169870170919D+02 PE=-7.844126676834D+03 EE= 3.465236284725D+03
Convergence failure -- run terminated.
Error termination via Lnk1e in /home/bjwang/g09/l502.exe
}

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