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  --ÊäÈëÎļþÃüÁ
--------------------------------------------------------------------
# opt=(calcfc,ts,noeigentest,gdiis,maxcyc=400) freq scrf=(cpcm,read,so
lvent=water)

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Keep R1 and R2 integrals in memory in canonical form, NReq=    15343736.
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Restarting incremental Fock formation.
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Matrix for removal 14 Erem= -710.914671625221     Crem= 0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Restarting incremental Fock formation.
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Matrix for removal 10 Erem= -710.901098011386     Crem= 0.000D+00
Restarting incremental Fock formation.
Matrix for removal  9 Erem= -710.905531591463     Crem= 0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Restarting incremental Fock formation.
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Restarting incremental Fock formation.
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Restarting incremental Fock formation.
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
With in-vacuo wavefunction:
Error on total polarization charges =  0.00725
Rare condition: small coef for last iteration:  0.000D+00
>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(UHF) =  -710.914845418     A.U. after  129 cycles
             Convg  =    0.1044D-02             -V/T =  2.0080
             S**2   =   1.2442
--------------------------------------------------------------------
Variational C-PCM results
=========================
                     (a.u.) =    -710.896241
                     (a.u.) =    -710.914845
Total free energy in solution:
  with all non electrostatic terms            (a.u.) =    -710.906895
--------------------------------------------------------------------
(Polarized solute)-Solvent               (kcal/mol) =     -11.67
--------------------------------------------------------------------
Cavitation energy                        (kcal/mol) =      25.91
Dispersion energy                        (kcal/mol) =     -26.03
Repulsion energy                         (kcal/mol) =       5.11
Total non electrostatic                  (kcal/mol) =       4.99
--------------------------------------------------------------------
Partition over spheres:
Sphere  on Atom  Surface  Charge   GEl     GCav    GDR
    1      C1      17.59  -0.003   -0.14    2.05   -1.97
    2      C2      14.69   0.021   -0.14    2.16   -1.69
    3      C3       1.37   0.004   -0.02    0.43   -0.16
    4      C4      17.68  -0.018   -0.43    2.19   -2.17
    5      C5       2.20  -0.000   -0.00    0.59   -0.32
    6      C6       2.26  -0.000   -0.00    0.59   -0.33
    7      O10     21.40   0.065   -1.46    2.63   -2.47
    8      O11     21.63  -0.031   -2.57    2.65   -2.62
    9      C14      9.33  -0.003   -0.10    1.87   -1.12
   10      C16      0.50  -0.002   -0.01    0.24   -0.07
   11      O17     13.90   0.009   -0.75    2.38   -1.86
   12      C19      2.35  -0.016   -0.12    0.67   -0.27
   13      O20     18.97   0.089   -0.27    2.30   -2.14
   14      O21     21.54  -0.079   -3.60    2.64   -2.35
   15      H23     16.31   0.004   -0.02    2.50   -1.38
Added spheres:    50.02  -0.047   -2.05    0.00    0.00
--------------------------------------------------------------------
After PCM corrections, the SCF energy is  -710.914845418     a.u.
--------------------------------------------------------------------
Annihilation of the first spin contaminant:
S**2 before annihilation     1.2442,   after     0.9570
Convergence failure -- run terminated.
Error termination via Lnk1e in /export/app/g03/l502.exe at Fri Apr 13 17:02:11 2012.

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2Â¥: Originally posted by ¶¬ÌìÀïµÄ½¾Ñô at 2012-04-14 16:04:49:
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