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[ÇóÖú] ¹ý¶É̬ËÑË÷ÏÔʾBerny optimization.ÔÙûÓз´Ó¦ÁË¡£

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Cycle  14  Pass 1  IDiag  1:
E= -3570.20709518779     Delta-E=        0.000000000022 Rises=F Damp=F
DIIS: error= 1.95D-08 at cycle  14 NSaved=  14.
NSaved=14 IEnMin=13 EnMin= -3570.20709518781     IErMin=14 ErrMin= 1.95D-08
ErrMax= 1.95D-08 EMaxC= 1.00D-01 BMatC= 7.18D-14 BMatP= 3.50D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.196D-03-0.259D-03 0.573D-04 0.188D-03 0.307D-03 0.848D-03
Coeff-Com:  0.175D-02-0.210D-02-0.757D-02-0.277D-01-0.223D-02 0.901D-01
Coeff-Com:  0.344D+00 0.602D+00
Coeff:      0.196D-03-0.259D-03 0.573D-04 0.188D-03 0.307D-03 0.848D-03
Coeff:      0.175D-02-0.210D-02-0.757D-02-0.277D-01-0.223D-02 0.901D-01
Coeff:      0.344D+00 0.602D+00
Gap=     0.045 Goal=   None    Shift=    0.000
RMSDP=5.25D-09 MaxDP=1.24D-07 DE= 2.18D-11 OVMax= 4.90D-07

SCF Done:  E(RB3LYP) =  -3570.20709519     A.U. after   14 cycles
             Convg  =    0.5248D-08             -V/T =  2.0567
KE= 3.378642713163D+03 PE=-1.189112513900D+04 EE= 3.196316881924D+03
Leave Link  502 at Fri Jul  8 10:31:07 2011, MaxMem=  536870912 cpu:     374.3
(Enter /home/gaussian09//g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number  0.
   1 Symmetry operations used in ECPInt.
ECPInt:  NShTT=    2145 NPrTT=   17503 LenC2=    1857 LenP2D=    9062.
LDataN:  DoStor=T MaxTD1= 7 Len=  274
Leave Link  701 at Fri Jul  8 10:31:10 2011, MaxMem=  536870912 cpu:      21.8
(Enter /home/gaussian09//g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link  702 at Fri Jul  8 10:31:11 2011, MaxMem=  536870912 cpu:       0.3
(Enter /home/gaussian09//g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=           0.
Integral derivatives from FoFDir, PRISM(SPDF).
Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=    2127 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           0 NGrid=           0.
Symmetry not used in FoFCou.
Defaulting to unpruned grid for atomic number  79.
Defaulting to unpruned grid for atomic number  79.
Defaulting to unpruned grid for atomic number  79.
Defaulting to unpruned grid for atomic number  79.
Defaulting to unpruned grid for atomic number  79.
Defaulting to unpruned grid for atomic number  79.
Defaulting to unpruned grid for atomic number  79.
Defaulting to unpruned grid for atomic number  79.
Leave Link  703 at Fri Jul  8 10:31:21 2011, MaxMem=  536870912 cpu:      76.6
(Enter /home/gaussian09//g09/l716.exe)
Dipole        = 2.72659136D+00 2.80945444D+00 1.37610432D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center     Atomic                   Forces (Hartrees/Bohr)
Number     Number              X              Y              Z
-------------------------------------------------------------------
      1       79           0.000223414   -0.000486858   -0.000043733
      2       79          -0.000076034    0.004985668   -0.001196821
      3       17          -0.000128369    0.000830835   -0.000248672
      4       17          -0.008902340   -0.005187146    0.004740780
      5       17           0.004749430   -0.002389112   -0.001567312
      6       17           0.000202909   -0.000148148    0.000515591
      7       17           0.000230836   -0.000125757   -0.000288935
      8       17          -0.000718394    0.000359831    0.000186206
      9        6           0.001941602    0.009193833   -0.003382269
     10        6           0.002609020   -0.003040588    0.000068966
     11        1          -0.000590114   -0.001951965    0.001092275
     12        1           0.000950098   -0.000712623   -0.000790905
     13       17           0.000555702    0.001348306   -0.000335143
     14        1          -0.001047760   -0.002676275    0.001249973
-------------------------------------------------------------------
Cartesian Forces:  Max     0.009193833 RMS     0.002773648
Leave Link  716 at Fri Jul  8 10:31:21 2011, MaxMem=  536870912 cpu:       0.3
(Enter /home/gaussian09//g09/l103.exe)

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
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