|
[ÇóÖú]
Gaussian¼ÆËãECD³ö´íÒÑÓÐ1È˲ÎÓë
Ñ¡Óõķ½·¨ÈçÏ£º
#p TD=(Nstates=19,Root=19) B3LYP/6-311g(d,p) scrf=(solvent=methanol) S
CF=Tight Symm=Loose Int=UltraFine
´íÎóÔÒòÈçÏ£º
.........................
Cycle 14 Pass 1 IDiag 1:
RMSU= 6.27D-09 CP: 1.00D+00 9.40D-01 5.04D-01 3.60D-01 7.17D-01
CP: 6.61D-01 6.90D-01 6.18D-01 7.48D-01 7.38D-01
CP: 8.33D-01 8.09D-01 7.16D-01
E= -6716.83805553936 Delta-E= -0.000000000722 Rises=F Damp=F
DIIS: error= 5.83D-08 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=14 EnMin= -6716.83805553936 IErMin=14 ErrMin= 5.83D-08
ErrMax= 5.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-12 BMatP= 4.90D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.122D-05 0.277D-05 0.172D-05 0.163D-05-0.521D-04-0.191D-03
Coeff-Com: -0.598D-03-0.103D-02-0.206D-02-0.279D-02 0.245D-01 0.625D-01
Coeff-Com: 0.236D+00 0.684D+00
Coeff: -0.122D-05 0.277D-05 0.172D-05 0.163D-05-0.521D-04-0.191D-03
Coeff: -0.598D-03-0.103D-02-0.206D-02-0.279D-02 0.245D-01 0.625D-01
Coeff: 0.236D+00 0.684D+00
Gap= 0.166 Goal= None Shift= 0.000
RMSDP=4.48D-09 MaxDP=2.58D-07 DE=-7.22D-10 OVMax= 7.90D-07
Error on total polarization charges = 0.02221
SCF Done: E(RB3LYP) = -6716.83805554 A.U. after 14 cycles
NFock= 14 Conv=0.45D-08 -V/T= 2.0018
KE= 6.704687947894D+03 PE=-2.428409845530D+04 EE= 6.706994819902D+03
Leave Link 502 at Sun May 19 10:35:40 2019, MaxMem= 33554432 cpu: 5246.0
(Enter d:\G09W\l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
ExpMin= 1.03D-01 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 2.25D-04
Largest core mixing into a valence orbital is 2.03D-05
Range of M.O.s used for correlation: 61 726
NBasis= 726 NAE= 137 NBE= 137 NFC= 60 NFV= 0
NROrb= 666 NOA= 77 NOB= 77 NVA= 589 NVB= 589
**** Warning!!: The largest alpha MO coefficient is 0.10699159D+02
Leave Link 801 at Sun May 19 10:35:43 2019, MaxMem= 33554432 cpu: 3.0
(Enter d:\G09W\l914.exe)
RHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T
NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 32.6130, EpsInf= 1.7657)
Inv3: Mode=3 IEnd= 5334.
Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1323.
Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1793 1536.
Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1295.
Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1816 1793.
Making orbital integer symmetry assigments:
Orbital symmetries:
76 initial guesses have been made.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 304 roots to seek: 76 dimension of matrix: 90706
Iteration 1 Dimension 76 NMult 0 NNew 76
AlAXAO: NMat= 76 NPMax= 1 NPMax1= 0 MaxMat= 0 Max3X=F.
33551980 words are not enough for AlAXAO.
Error termination via Lnk1e in d:\G09W\l914.exe at Sun May 19 10:37:42 2019.
Job cpu time: 0 days 1 hours 32 minutes 9.0 seconds.
File lengths (MBytes): RWF= 2222 Int= 0 D2E= 0 Chk= 9 Scr= 1
»¯ºÏÎïÓÅ»¯ÒѾ³É¹¦Â𣬵«ÊǼÆËãECDʱ³öÏÖ´íÎó£¬Çë¸ßÊÖ¸ø³ö³ö´íµÄÔÒò¼°½â¾öµÄ°ì·¨£¿ÊǼÆËã·½·¨»òÉèÖÃÓÐÎóÂ𣿠|
» ÊÕ¼±¾ÌûµÄÌÔÌùר¼ÍƼö
» ²ÂÄãϲ»¶
|