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liweiyi123456

鐵桿木蟲 (職業(yè)作家)

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[求助] 【求助】請教用高斯09算溶劑化單點(diǎn)時，怎樣得到溶劑中的Gibbs自由能？

輸入的作業(yè)：按說明書加入了SMD關(guān)鍵詞
%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

輸出的作業(yè)：

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.
請問Gibbs自由能是哪一項(xiàng)，該怎么找？
謝謝大家！

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1樓 2011-06-30 15:21:33

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★ ★ ★
gmy1990(金幣+3): 非常感謝你對論壇的貢獻(xiàn)，獎勵一下！ 2011-06-30 17:18:02
liweiyi123456(金幣+10): 非常感謝 2011-06-30 17:18:51

引用回帖:

Originally posted by liweiyi123456 at 2011-06-30 15:21:33:
輸入的作業(yè)：按說明書加入了SMD關(guān)鍵詞
%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

才會打出這些東西：
--------------------------------------------------------------------
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）是溶劑化自由能的靜電部分，加上這個：
SMD-CDS (non-electrostatic) energy          (kcal/mol) =    0.54

就是總的溶劑化自由能。

G09很多地方不如G03方便了，不爽。

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2樓2011-06-30 16:49:51

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引用回帖:

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

才會打出這些東西：
--------------------------------------------------------------------
Self-consistent PCM results
===========================
<p ...

對了，如果是溶劑化自由能，可能還需要加一個關(guān)鍵字：

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

得到

然后再加上非靜電項(xiàng)，才是溶劑化自由能。

可以把這部分結(jié)果跟(C)比較一下看看。我以前用G03是這樣算的。不知道G09是不是能減少一點(diǎn)工作量了。

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3樓2011-06-30 17:01:00

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yongleli

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★
gmy1990(金幣+1): 2011-06-30 17:18:12

引用回帖:

Originally posted by yongleli at 2011-06-30 17:01:00:
對了，如果是溶劑化自由能，可能還需要加一個關(guān)鍵字：

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

得到
<Psi|V/2|Psi>

然后再加上非靜電項(xiàng)，才是溶劑化自由能。

可以把這部分結(jié)果跟(C)比較一 ...

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
--------------------------------------------------------------------

加了我說的關(guān)鍵字的輸出文件。計算的是H2的solvation。
看來是可以直接讀出solvation free energy的（最后一行）。

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4樓2011-06-30 17:05:54

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非常感謝，找到了Gibbs自由能
因?yàn)楦咚?3中算出來的那個能量有問題，沒有包含溶劑中的熵，已經(jīng)不能用了
所以才考慮用09，聽說加smd能解決那個問題

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5樓2011-06-30 17:21:08

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游子8921

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能否把命令貼出來，謝謝

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為了自己的目標(biāo)而奮斗，一切皆有可能

6樓2011-06-30 23:12:38

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謝謝樓上解答，受益了

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7樓2011-07-11 16:53:50

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引用回帖:

1788079樓: Originally posted by yongleli at 2011-06-30 16:49:51
在SCRF里添加：
ExternalIteration

才會打出這些東西：
--------------------------------------------------------------------
Self-consistent PCM results
===========================
<psi(f ...

你好，我也在做類似計算，但是我的體系中含有I原子，使用的贗勢基組，為什么加上你說的關(guān)鍵詞ExternalIteration之后，輸入信息如下：# b3lyp/genecp scrf=(PCM,SMD,ExternalIteration,solvent=acetonitrile,read) scf=tight
不能計算能，給出的錯誤信息如下：
SC-PCM: Self-consistent PCM reaction field calculation.
Using the following non-standard input for PCM:
I 0
------------------------------------------------------------------------------
The following wrong keyword(s) have been found:
I
0
------------------------------------------------------------------------------
Error termination via Lnk1e in D:\G09W\l124.exe at Sun Sep 16 09:46:44 2012.
Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds.
File lengths (MBytes): RWF= 5794 Int= 0 D2E= 0 Chk= 2 Scr= 1
請問一下這是怎么回事呢，應(yīng)該如何解決呢？

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8樓2012-09-16 10:52:36

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liweiyi123456

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引用回帖:

2439348樓: Originally posted by lin111ok at 2012-09-16 10:52:36
你好，我也在做類似計算，但是我的體系中含有I原子，使用的贗勢基組，為什么加上你說的關(guān)鍵詞ExternalIteration之后，輸入信息如下：# b3lyp/genecp scrf=(PCM,SMD,ExternalIteration,solvent=acetonitrile,read) ...

基組要寫的位置不對，要寫在radii那一行的后面

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9樓2012-09-17 09:17:12

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yulin9988

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你好，我也在做類似計算，但是我的體系中含有I原子，使用的贗勢基組，為什么加上你說的關(guān)鍵詞ExternalIteration之后，輸入信息如下：# b3lyp/genecp scrf=(PCM,SMD,ExternalIteration,solvent=acetonitrile,read) scf=tight
不能計算能，給出的錯誤信息如下：
SC-PCM: Self-consistent PCM reaction field calculation.
Using the following non-standard input for PCM:
I 0
------------------------------------------------------------------------------
The following wrong keyword(s) have been found:
I
0
------------------------------------------------------------------------------
Error termination via Lnk1e in D:\G09W\l124.exe at Sun Sep 16 09:46:44 2012.
Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds.
_______________________________________________________________
請問你這里的l124.exe錯誤怎么解決的？？？？

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10樓2013-09-17 16:45:26

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[求助] 【求助】請教用高斯09算溶劑化單點(diǎn)時，怎樣得到溶劑中的Gibbs自由能？

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[求助] 【求助】請教用高斯09算溶劑化單點(diǎn)時，怎樣得到溶劑中的Gibbs自由能？

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