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小木虫论坛-学术科研互动平台 » 计算模拟区 » 量子化学 » Gaussian » 【求助】请教用高斯09算溶剂化单点时，怎样得到溶剂中的Gibbs自由能？
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liweiyi123456

铁杆木虫 (职业作家)

[求助] 【求助】请教用高斯09算溶剂化单点时，怎样得到溶剂中的Gibbs自由能？

输入的作业：按说明书加入了SMD关键词
%chk=D:\H2O-scrf.chk
%mem=200mb
%nproc=4
#p b3lyp/6-311++G(d,p) SCF(MaxCycle=2000,tight) scrf(solvent=thf,PCM,SMD) nosymm

Title Card Required

0 1
O                 -1.11940299    0.41044776    0.00000000
H                 -0.15940299    0.41044776    0.00000000
H                 -1.43985758    1.31538359    0.00000000

输出的作业：

Entering Link 1 = C:\G09W\l1.exe PID=      4120.
  
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc.
                  All Rights Reserved.
  
This is part of the Gaussian(R) 09 program.  It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
  
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
  
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
  
The following legend is applicable only to US Government
contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
  
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc.  The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program.  By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
  

Cite this work as:
Gaussian 09, Revision A.02,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009.

******************************************
Gaussian 09:  IA32W-G09RevA.02 11-Jun-2009
                09-Dec-2000
******************************************
%chk=D:\H2O-scrf.chk
%mem=200mb
%nproc=4
Will use up to    4 processors via shared memory.
----------------------------------------------------------------------
#p b3lyp/6-311++G(d,p) SCF(MaxCycle=2000,tight) scrf(solvent=thf,PCM,S
MD) nosymm
----------------------------------------------------------------------
1/38=1/1;
2/12=2,15=1,17=6,18=5,40=1/2;
3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=32101,72=20,74=-5/1,2,3;
4//1;
5/5=2,7=2000,32=2,38=5,53=20/2;
6/7=2,8=2,9=2,10=2,28=1/1;
99/5=1,9=1/99;
Leave Link    1 at Sat Dec 09 17:05:51 2000, MaxMem=   26214400 cpu:       1.0
(Enter C:\G09W\l101.exe)
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1
O                    -1.1194    0.41045   0.
H                    -0.1594    0.41045   0.
H                    -1.43986   1.31538   0.

NAtoms=      3 NQM=      3 NQMF=      0 NMic=      0 NMicF=      0 NTot=      3.
                    Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3
IAtWgt=          16           1           1
AtmWgt=  15.9949146   1.0078250   1.0078250
NucSpn=           0           1           1
AtZEff=   0.0000000   0.0000000   0.0000000
NQMom=    0.0000000   0.0000000   0.0000000
NMagM=    0.0000000   2.7928460   2.7928460
Leave Link  101 at Sat Dec 09 17:05:51 2000, MaxMem=   26214400 cpu:       0.0
(Enter C:\G09W\l202.exe)
                          Input orientation:                          
---------------------------------------------------------------------
Center     Atomic      Atomic             Coordinates (Angstroms)
Number     Number       Type             X           Y           Z
---------------------------------------------------------------------
      1          8           0       -1.119403    0.410448    0.000000
      2          1           0       -0.159403    0.410448    0.000000
      3          1           0       -1.439858    1.315384    0.000000
---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  O    0.000000
     2  H    0.960000   0.000000
     3  H    0.960000   1.567952   0.000000
Symmetry turned off by external request.
Stoichiometry    H2O
Framework group  C2V[C2(O),SGV(H2)]
Deg. of freedom     2
Full point group                 C2V     NOp   4
Rotational constants (GHZ):    919.6759649    407.9403258    282.5913748
Leave Link  202 at Sat Dec 09 17:05:51 2000, MaxMem=   26214400 cpu:       0.0
(Enter C:\G09W\l301.exe)
Standard basis: 6-311++G(d,p) (5D, 7F)
Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
Integral buffers will be    262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
    36 basis functions,    54 primitive gaussians,    37 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.1571159831 Hartrees.
IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000
ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000
IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
NAtoms=    3 NActive=    3 NUniq=    3 SFac= 7.50D-01 NAtFMM=   80 NAOKFM=F Big=F
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model                : C-PCM.
Atomic radii         : SMD-Coulomb.
Polarization charges : Total charges.
Charge compensation  : None.
Solution method      : Matrix inversion.
Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=    3.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
Solvent              : TetraHydroFuran, Eps=   7.425700 Eps(inf)=   1.974025
------------------------------------------------------------------------------
Spheres list:
ISph  on   Nord    Re0     Alpha      Xe            Ye            Ze
    1   O      1    2.294   1.000     -1.119403      0.410448      0.000000
    2   H      2    1.200   1.000     -0.159403      0.410448      0.000000
    3   H      3    1.200   1.000     -1.439858      1.315384      0.000000
------------------------------------------------------------------------------
GePol: Number of generator spheres                  =       3
GePol: Total number of spheres                      =       3
GePol: Number of exposed spheres                    =       1 ( 33.33%)
GePol: Number of points                             =     434
GePol: Average weight of points                     =       0.15
GePol: Minimum weight of points                     =   0.35D-01
GePol: Maximum weight of points                     =    0.16851
GePol: Number of points with low weight             =       0
GePol: Fraction of low-weight points (<1% of avg)   =       0.00%
GePol: Cavity surface area                          =     66.130 Ang**2
GePol: Cavity volume                                =     50.567 Ang**3
------------------------------------------------------------------------------
Atomic radii for non-electrostatic terms: SMD-CDS.
------------------------------------------------------------------------------
PCM non-electrostatic energy =        -0.0015840486 Hartrees.
Nuclear repulsion after PCM non-electrostatic terms =        9.1555319345 Hartrees.
Leave Link  301 at Sat Dec 09 17:05:51 2000, MaxMem=   26214400 cpu:       0.0
(Enter C:\G09W\l302.exe)
NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
One-electron integrals computed using PRISM.
NBasis=    36 RedAO= T  NBF=    36
NBsUse=    36 1.00D-06 NBFU=    36
Precomputing XC quadrature grid using
IXCGrd= 2 IRadAn=           0 IRanWt=          -1 IRanGd=           0 AccXCQ= 1.00D-10.
NRdTot=     193 NPtTot=       24528 NUsed=       25440 NTot=       25456
NSgBfM=    37    37    37    37    37 NAtAll=     3     3.
Leave Link  302 at Sat Dec 09 17:05:52 2000, MaxMem=   26214400 cpu:       1.0
(Enter C:\G09W\l303.exe)
DipDrv:  MaxL=1.
Leave Link  303 at Sat Dec 09 17:05:52 2000, MaxMem=   26214400 cpu:       0.0
(Enter C:\G09W\l401.exe)
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn=         0 AccDes= 0.00D+00
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         0 IDoV= 1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
Symmetry not used in FoFCou.
Harris En= -76.5008437147167   
Leave Link  401 at Sat Dec 09 17:05:53 2000, MaxMem=   26214400 cpu:       1.0
(Enter C:\G09W\l502.exe)
Closed shell SCF:
Requested convergence on RMS density matrix=1.00D-08 within2000 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on             energy=1.00D-06.
No special actions if energy rises.
Using DIIS extrapolation, IDIIS=  1040.
Two-electron integral symmetry not used.
        25403 words used for storage of precomputed grid.
Keep R1 ints in memory in canonical form, NReq=7364425.
IEnd=     4041050 IEndB=     4041050 NGot=    26214400 MDV=    25931273
LenX=    25931273 LenY=    25929463
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.

Cycle   1  Pass 1  IDiag  1:
E= -76.3831086131914   
DIIS: error= 7.90D-02 at cycle   1 NSaved=   1.
NSaved= 1 IEnMin= 1 EnMin= -76.3831086131914     IErMin= 1 ErrMin= 7.90D-02
ErrMax= 7.90D-02 EMaxC= 1.00D-01 BMatC= 1.23D-01 BMatP= 1.23D-01
IDIUse=3 WtCom= 2.10D-01 WtEn= 7.90D-01
Coeff-Com:  0.100D+01
Coeff-En:   0.100D+01
Coeff:      0.100D+01
Gap=     0.143 Goal=   None    Shift=    0.000
GapD=    0.143 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=1.13D-02 MaxDP=1.20D-01              OVMax= 2.44D-01

Cycle   2  Pass 1  IDiag  1:
E= -76.3960228222956     Delta-E=       -0.012914209104 Rises=F Damp=T
DIIS: error= 2.80D-02 at cycle   2 NSaved=   2.
NSaved= 2 IEnMin= 2 EnMin= -76.3960228222956     IErMin= 2 ErrMin= 2.80D-02
ErrMax= 2.80D-02 EMaxC= 1.00D-01 BMatC= 1.54D-02 BMatP= 1.23D-01
IDIUse=3 WtCom= 7.20D-01 WtEn= 2.80D-01
Coeff-Com:  0.254D+00 0.746D+00
Coeff-En:   0.433D+00 0.567D+00
Coeff:      0.304D+00 0.696D+00
Gap=     0.291 Goal=   None    Shift=    0.000
RMSDP=1.87D-03 MaxDP=2.09D-02 DE=-1.29D-02 OVMax= 1.58D-01

Cycle   3  Pass 1  IDiag  1:
E= -76.4652415135076     Delta-E=       -0.069218691212 Rises=F Damp=F
DIIS: error= 4.90D-03 at cycle   3 NSaved=   3.
NSaved= 3 IEnMin= 3 EnMin= -76.4652415135076     IErMin= 3 ErrMin= 4.90D-03
ErrMax= 4.90D-03 EMaxC= 1.00D-01 BMatC= 4.48D-04 BMatP= 1.54D-02
IDIUse=3 WtCom= 9.51D-01 WtEn= 4.90D-02
Coeff-Com:  0.572D-01 0.830D-02 0.935D+00
Coeff-En:   0.000D+00 0.000D+00 0.100D+01
Coeff:      0.544D-01 0.790D-02 0.938D+00
Gap=     0.307 Goal=   None    Shift=    0.000
RMSDP=2.18D-04 MaxDP=3.22D-03 DE=-6.92D-02 OVMax= 3.72D-03

Cycle   4  Pass 1  IDiag  1:
E= -76.4654865939994     Delta-E=       -0.000245080492 Rises=F Damp=F
DIIS: error= 3.82D-04 at cycle   4 NSaved=   4.
NSaved= 4 IEnMin= 4 EnMin= -76.4654865939994     IErMin= 4 ErrMin= 3.82D-04
ErrMax= 3.82D-04 EMaxC= 1.00D-01 BMatC= 3.24D-06 BMatP= 4.48D-04
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.82D-03
Coeff-Com:  0.703D-02-0.132D-01 0.149D+00 0.857D+00
Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff:      0.700D-02-0.131D-01 0.148D+00 0.858D+00
Gap=     0.307 Goal=   None    Shift=    0.000
RMSDP=1.81D-05 MaxDP=1.92D-04 DE=-2.45D-04 OVMax= 3.46D-04

Cycle   5  Pass 1  IDiag  1:
E= -76.4654883600432     Delta-E=       -0.000001766044 Rises=F Damp=F
DIIS: error= 1.57D-04 at cycle   5 NSaved=   5.
NSaved= 5 IEnMin= 5 EnMin= -76.4654883600432     IErMin= 5 ErrMin= 1.57D-04
ErrMax= 1.57D-04 EMaxC= 1.00D-01 BMatC= 3.96D-07 BMatP= 3.24D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03
Coeff-Com:  0.190D-02-0.282D-02 0.165D-01 0.107D+00 0.878D+00
Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff:      0.190D-02-0.281D-02 0.165D-01 0.106D+00 0.878D+00
Gap=     0.307 Goal=   None    Shift=    0.000
RMSDP=7.76D-06 MaxDP=8.29D-05 DE=-1.77D-06 OVMax= 1.63D-04

Cycle   6  Pass 1  IDiag  1:
E= -76.4654886530635     Delta-E=       -0.000000293020 Rises=F Damp=F
DIIS: error= 1.06D-05 at cycle   6 NSaved=   6.
NSaved= 6 IEnMin= 6 EnMin= -76.4654886530635     IErMin= 6 ErrMin= 1.06D-05
ErrMax= 1.06D-05 EMaxC= 1.00D-01 BMatC= 2.25D-09 BMatP= 3.96D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.477D-04-0.164D-03 0.839D-03-0.770D-02-0.296D-01 0.104D+01
Coeff:      0.477D-04-0.164D-03 0.839D-03-0.770D-02-0.296D-01 0.104D+01
Gap=     0.307 Goal=   None    Shift=    0.000
RMSDP=5.93D-07 MaxDP=7.67D-06 DE=-2.93D-07 OVMax= 1.49D-05

Cycle   7  Pass 1  IDiag  1:
E= -76.4654886547861     Delta-E=       -0.000000001723 Rises=F Damp=F
DIIS: error= 8.62D-07 at cycle   7 NSaved=   7.
NSaved= 7 IEnMin= 7 EnMin= -76.4654886547861     IErMin= 7 ErrMin= 8.62D-07
ErrMax= 8.62D-07 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 2.25D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.414D-06 0.286D-05 0.343D-05 0.357D-04-0.341D-02-0.459D-01
Coeff-Com:  0.105D+01
Coeff:     -0.414D-06 0.286D-05 0.343D-05 0.357D-04-0.341D-02-0.459D-01
Coeff:      0.105D+01
Gap=     0.307 Goal=   None    Shift=    0.000
RMSDP=4.85D-08 MaxDP=5.74D-07 DE=-1.72D-09 OVMax= 1.19D-06

Cycle   8  Pass 1  IDiag  1:
E= -76.4654886547956     Delta-E=       -0.000000000010 Rises=F Damp=F
DIIS: error= 7.61D-09 at cycle   8 NSaved=   8.
NSaved= 8 IEnMin= 8 EnMin= -76.4654886547956     IErMin= 8 ErrMin= 7.61D-09
ErrMax= 7.61D-09 EMaxC= 1.00D-01 BMatC= 1.44D-15 BMatP= 1.21D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.221D-06 0.305D-06-0.462D-05 0.511D-05 0.431D-03 0.315D-02
Coeff-Com: -0.118D+00 0.111D+01
Coeff:     -0.221D-06 0.305D-06-0.462D-05 0.511D-05 0.431D-03 0.315D-02
Coeff:     -0.118D+00 0.111D+01
Gap=     0.307 Goal=   None    Shift=    0.000
RMSDP=2.27D-09 MaxDP=2.19D-08 DE=-9.51D-12 OVMax= 5.31D-08

Error on total polarization charges =  0.00274
SCF Done:  E(RB3LYP) =  -76.4654886548     A.U. after    8 cycles
             Convg  =    0.2270D-08             -V/T =  2.0033
KE= 7.621249562174D+01 PE=-1.992093545837D+02 EE= 3.737583837268D+01
SMD-CDS (non-electrostatic) energy             (kcal/mol) =      -0.99
(included in total energy above)
Leave Link  502 at Sat Dec 09 17:06:03 2000, MaxMem=   26214400 cpu:      10.0
(Enter C:\G09W\l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

**********************************************************************

            Population analysis using the SCF density.

**********************************************************************

Alpha  occ. eigenvalues --  -19.12669  -1.01569  -0.54548  -0.38705  -0.32002
Alpha virt. eigenvalues --   -0.01280   0.03912   0.14159   0.14719   0.15021
Alpha virt. eigenvalues --    0.16489   0.21909   0.22557   0.51805   0.54657
Alpha virt. eigenvalues --    0.95645   0.99356   0.99928   1.24798   1.26985
Alpha virt. eigenvalues --    1.37877   1.49010   1.63923   2.01731   2.12313
Alpha virt. eigenvalues --    2.42435   2.55978   3.07039   3.15758   3.29815
Alpha virt. eigenvalues --    3.70713   3.86346   4.92541   5.27618   5.65529
Alpha virt. eigenvalues --   49.86310
          Condensed to atoms (all electrons):
              1          2          3
     1  O    7.914186   0.328542   0.328539
     2  H    0.328542   0.407310  -0.021487
     3  H    0.328539  -0.021487   0.407317
Mulliken atomic charges:
              1
     1  O   -0.571267
     2  H    0.285635
     3  H    0.285632
Sum of Mulliken atomic charges =   0.00000
Mulliken charges with hydrogens summed into heavy atoms:
              1
     1  O    0.000000
Sum of Mulliken charges with hydrogens summed into heavy atoms =   0.00000
Electronic spatial extent (au):  =             69.4780
Charge=              0.0000 electrons
Dipole moment (field-independent basis, Debye):
    X=              1.3088    Y=              1.8519    Z=              0.0000  Tot=              2.2676
Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -7.7721   YY=             -3.9888   ZZ=             -7.8663
   XY=             -2.4775   XZ=              0.0000   YZ=              0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -1.2297   YY=              2.5536   ZZ=             -1.3239
   XY=             -2.4775   XZ=              0.0000   YZ=              0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             22.2975  YYY=             -5.2417  ZZZ=              0.0000  XYY=              3.1376
  XXY=              1.1170  XXZ=              0.0000  XZZ=              8.5946  YZZ=             -3.5271
  YYZ=              0.0000  XYZ=              0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX=            -54.8628 YYYY=            -10.7257 ZZZZ=             -7.8917 XXXY=              3.2768
XXXZ=              0.0000 YYYX=              3.8973 YYYZ=              0.0000 ZZZX=              0.0000
ZZZY=              0.0000 XXYY=             -5.4703 XXZZ=            -12.0902 YYZZ=             -4.2763
XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              3.8608
N-N= 9.155531934515D+00 E-N=-1.992093544056D+02  KE= 7.621249562174D+01
No NMR shielding tensors so no spin-rotation constants.
Leave Link  601 at Sat Dec 09 17:06:04 2000, MaxMem=   26214400 cpu:       0.0
(Enter C:\G09W\l9999.exe)
1|1|UNPC-CHINESE-9420218|SP|RB3LYP|6-311++G(d,p)|H2O1|LWY|09-Dec-2000|
0||#p b3lyp/6-311++G(d,p) SCF(MaxCycle=2000,tight) scrf(solvent=thf,PC
M,SMD) nosymm||Title Card Required||0,1|O,0,-1.11940299,0.41044776,0.|
H,0,-0.15940299,0.41044776,0.|H,0,-1.43985758,1.31538359,0.||Version=I
A32W-G09RevA.02|HF=-76.4654887|RMSD=2.270e-009|Dipole=0.5149083,0.7285
756,0.|Quadrupole=-0.9142666,1.8985423,-0.9842757,-1.8419261,0.,0.|PG=
C02V [C2(O1),SGV(H2)]||@


If fifty million people say a stupid thing,
it is still a stupid thing.
                   -- Anatole France
The theorems and results in mathematical physics are
not theorems and results about Nature, but about our
description of it.
                   --Gerard 't Hooft
Job cpu time:  0 days  0 hours  0 minutes 14.0 seconds.
File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1
Normal termination of Gaussian 09 at Sat Dec 09 17:06:04 2000.
请问Gibbs自由能是哪一项，该怎么找？
谢谢大家！
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1楼2011-06-30 15:21:33
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yongleli

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★
gmy1990(金币+1): 2011-06-30 17:18:12
引用回帖:
Originally posted by yongleli at 2011-06-30 17:01:00:
对了，如果是溶剂化自由能，可能还需要加一个关键字：

SCRF=(.....,DoVacuum,ExternalIteration)

得到
<Psi|V/2|Psi>

然后再加上非静电项，才是溶剂化自由能。

可以把这部分结果跟(C)比较一 ...

Self-consistent C-PCM results
=============================
                     (a.u.) =      -1.175482
                     (a.u.) =      -1.175760
                     (a.u.) =      -1.175760
                     (a.u.) =      -1.175482
                     (a.u.) =      -1.175760
Total free energy in solution:
- with all non electrostatic terms           (a.u.) =      -1.172685
--------------------------------------------------------------------
(Unpolarized solute)-Solvent             (kcal/mol) =      -0.17
(Polarized solute)-Solvent               (kcal/mol) =      -0.17
Solute polarization                      (kcal/mol) =       0.00
Total electrostatic                      (kcal/mol) =      -0.17
--------------------------------------------------------------------
SMD-CDS (non-electrostatic) energy       (kcal/mol) =       1.93
Total non electrostatic                  (kcal/mol) =       1.93
DeltaG (solv)                            (kcal/mol) =       1.76
--------------------------------------------------------------------

加了我说的关键字的输出文件。计算的是H2的solvation。
看来是可以直接读出solvation free energy的（最后一行）。
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4楼2011-06-30 17:05:54
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yongleli

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★ ★ ★
gmy1990(金币+3): 非常感谢你对论坛的贡献，奖励一下！ 2011-06-30 17:18:02
liweiyi123456(金币+10): 非常感谢 2011-06-30 17:18:51
引用回帖:
Originally posted by liweiyi123456 at 2011-06-30 15:21:33:
输入的作业：按说明书加入了SMD关键词
%chk=D:\H2O-scrf.chk
%mem=200mb
%nproc=4
#p b3lyp/6-311++G(d,p) SCF(MaxCycle=2000,tight) scrf(solvent=thf,PCM,SMD) nosymm

Title Card Required

0 1
O   ...

在SCRF里添加：
ExternalIteration

才会打出这些东西：
--------------------------------------------------------------------
Self-consistent PCM results
===========================
                     (a.u.) =     -99.577537 (A)
                     (a.u.) =     -99.584002 (B)
(Polarized solute)-Solvent               (kcal/mol) =      -4.06     (C)
--------------------------------------------------------------------
Partition over spheres:
Sphere  on Atom  Surface  Charge   GEl     GCav    GDR
    1      H1      15.27  -0.157   -2.36    0.00    0.00
    2      F2      32.58   0.157   -1.70    0.00    0.00
--------------------------------------------------------------------

其中（C）是溶剂化自由能的静电部分，加上这个：
SMD-CDS (non-electrostatic) energy             (kcal/mol) =       0.54

就是总的溶剂化自由能。

G09很多地方不如G03方便了，不爽。
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2楼2011-06-30 16:49:51
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yongleli

木虫 (正式写手)

【答案】应助回帖

引用回帖:
Originally posted by yongleli at 2011-06-30 16:49:51:
在SCRF里添加：
ExternalIteration

才会打出这些东西：
--------------------------------------------------------------------
Self-consistent PCM results
===========================
<p ...

对了，如果是溶剂化自由能，可能还需要加一个关键字：

SCRF=(.....,DoVacuum,ExternalIteration)

得到


然后再加上非静电项，才是溶剂化自由能。

可以把这部分结果跟(C)比较一下看看。我以前用G03是这样算的。不知道G09是不是能减少一点工作量了。
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3楼2011-06-30 17:01:00
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liweiyi123456

铁杆木虫 (职业作家)
引用回帖:
Originally posted by yongleli at 2011-06-30 16:49:51:
在SCRF里添加：
ExternalIteration

才会打出这些东西：
--------------------------------------------------------------------
Self-consistent PCM results
===========================
<p ...

非常感谢，找到了Gibbs自由能
因为高斯03中算出来的那个能量有问题，没有包含溶剂中的熵，已经不能用了
所以才考虑用09，听说加smd能解决那个问题
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5楼2011-06-30 17:21:08
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