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Saddle-point optimization (SADDLE)

Saddle-point optimization (SADDLE)

In GRRM17 program, you can perform a geometry optimization calculation for a transition state (Opt=TS in Gaussian 09) by specifying the job type "SADDLE".

An input file for formaldehyde is:

SADDLE/MP2/6-31G
 
0 1
C         -0.079213112255          0.000038936045         -0.592031587948
O          0.018800714554         -0.000018308130          0.717081381477
H          0.322739833191          0.909186505065         -0.947006485140
H          0.322739833191         -0.909359858691         -0.946723086445
 

An optimized structure will be printed at the bottom of xxx.log file as:

OPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTO
 
# ITR. 0
C         -0.079213112255          0.000038936045         -0.592031587948
O          0.018800714554         -0.000018308130          0.717081381477
H          0.322739833191          0.909186505065         -0.947006485140
H          0.322739833191         -0.909359858691         -0.946723086445
           Item                    Value                Threshold
           ENERGY       -113.986490193212
           Spin(**2)       0.000000000000
           LAMDA          -1.789572895829
           TRUST RADII     0.031255695701
           STEP RADII      0.031255695798
  Maximum  Force           0.161996999793          0.000300000000
  RMS      Force           0.105355486497          0.000200000000
  Maximum  Displacement    0.012392349902          0.001500000000
  RMS      Displacement    0.006152193225          0.001000000000
NORMAL MODE EIGENVALUE : N_MODE = 6
  0.112128152   0.148500706   0.163927233   0.552670438   0.960569250
  1.149334007
 
# ITR. 1
C         -0.073384892565          0.000035945626         -0.594840644403
O          0.020500038407         -0.000034427318          0.704689031575
H          0.318978949979          0.916679457957         -0.939421620570
H          0.318973172860         -0.916833701976         -0.939106544658
           Item                    Value                Threshold
           ENERGY       -113.986785573263
           Spin(**2)       0.000000000000
           LAMDA          -1.785294768572
           TRUST RADII     0.030631066477
           STEP RADII      0.030631067323
  Maximum  Force           0.164539176570          0.000300000000
  RMS      Force           0.102176656720          0.000200000000
  Maximum  Displacement    0.012067910497          0.001500000000
  RMS      Displacement    0.006036879726          0.001000000000
NORMAL MODE EIGENVALUE : N_MODE = 6
  0.110967579   0.147769214   0.164157053   0.553422510   0.964679141
  1.149488944
 

 
# ITR. 80
C          0.123599721222          0.159408799166         -0.853721816776
O          0.194519795036         -0.323402425548          0.434696800322
H          0.125017497215          1.269191691789         -0.910488397227
H          0.141930255204         -1.105350791114         -0.439166364378
           Item                    Value                Threshold
           ENERGY       -113.869692002676
           Spin(**2)       0.000000000000
           LAMDA          -0.000000001629
           TRUST RADII     0.010000000000
           STEP RADII      0.000082252324
  Maximum  Force           0.000034019814          0.000300000000
  RMS      Force           0.000020582192          0.000200000000
  Maximum  Displacement    0.000047713245          0.013227585678
  RMS      Displacement    0.000020796826          0.008818390452
NORMAL MODE EIGENVALUE : N_MODE = 6
 -0.373123955   0.067639655   0.173361155   0.270584369   0.600785355
  0.878246994
 
=========================================================================
Optimized structure, SYMMETRY = Cs  
C          0.123599721222          0.159408799166         -0.853721816776
O          0.194519795036         -0.323402425548          0.434696800322
H          0.125017497215          1.269191691789         -0.910488397227
H          0.141930255204         -1.105350791114         -0.439166364378
ENERGY    = -113.869692002676
Spin(**2) =    0.000000000000
ZPVE      =    0.020248808153
GRADIENT VECTOR
  -0.000006207288
  -0.000010175843
  -0.000001018566
  -0.000001888343
   0.000003753513
  -0.000016513314
   0.000004028371
   0.000009009170
   0.000007352653
   0.000004067260
  -0.000002586839
   0.000010179228
HESSIAN MATRIX
  0.040795923
  0.000071089   0.400351196
  0.016449272  -0.025247044   0.332554457
  0.005081118   0.012336330  -0.023014405   0.001941729
  0.000498296   0.022423396   0.007790359  -0.007835969   0.080743796
 -0.022162558   0.217118215  -0.401081267   0.017239368  -0.144391745
 -0.023389907  -0.004475242  -0.000888849  -0.003622028   0.003931461
 -0.000612638  -0.311348262   0.010334379   0.001165307  -0.000123008
 -0.001170613  -0.057893577  -0.039830319   0.001312461   0.069227638
 -0.022487134  -0.007932177   0.007453981  -0.003400820   0.003406213
  0.000043253  -0.111426330   0.007122305  -0.005665668  -0.103044184
  0.006883899  -0.133977595   0.108357129   0.004462575   0.067373748
  0.316062609
  0.001108667   0.013773362
  0.020342743   0.000175222   0.304275506
  0.014467870   0.002301692  -0.018289626   0.055666851
  0.003814523   0.013238573  -0.000727892  -0.002443541   0.012649381
 -0.093069213   0.000368559   0.007195764   0.006955565   0.005253855
  0.070550788  -0.002521511  -0.012387496  -0.030304402  -0.008824963
  0.207274750
  0.078991343  -0.148603514
NORMAL MODE EIGENVALUE : N_MODE = 6
 -0.187097308   0.029947809   0.053553230   0.071866458   0.230642609
  0.332071560
 
1st-Order Saddle point was found
OPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTO
 
FREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQF
Geometry (Origin = Center of Mass, Axes = Principal Axis), SYMMETRY = Cs   C         -0.743385006926          0.077323160628         -0.000008981341
O          0.626832950922         -0.066418330920         -0.000001070685
H         -1.289271231798         -0.890587345504          0.000062555102
H          0.192335342707          1.024020828908          0.000061376730
 
                       0               1               2       
Freq.  :         -2223.50471678    889.58369717   1189.58949172
Red. M :             1.09918179      1.12427086      6.38151890
C  - x :          -0.0632245938   -0.0000158838   -0.4920657123
C  - y :          -0.0298610807    0.0000034560    0.0241410544
C  - z :          -0.0000037661   -0.1019419279    0.0000144054
O  - x :          -0.0188102746    0.0000102590    0.4247862755
O  - y :           0.0464332173   -0.0000007106   -0.0098225159
O  - z :           0.0000038935   -0.0121527124    0.0000016403
H  - x :           0.1016821669    0.0000405722   -0.6606851455
H  - y :          -0.1286701273    0.0000221202    0.1370649934
H  - z :          -0.0000019708    0.7100262237   -0.0000942434
H  - x :           0.9496549485   -0.0000142646   -0.2220391702
H  - y :          -0.2527079547   -0.0000519921   -0.2686179367
H  - z :          -0.0000149789    0.6966512120   -0.0001033115
 
                       3               4               5       
Freq.  :          1378.05771030   2468.73262714   2962.23921259
Red. M :             1.27136386      1.04103934      1.09888246
C  - x :          -0.0827257331    0.0293095111   -0.0452741238
C  - y :           0.1110042065    0.0235980407   -0.0787694992
C  - z :           0.0000002824    0.0000034771    0.0000041072
O  - x :           0.0140887335   -0.0136180192    0.0009747866
O  - y :          -0.0576984482    0.0315000257   -0.0045450413
O  - z :           0.0000041977    0.0000018129   -0.0000003880
H  - x :           0.8830309312    0.1048464441    0.4798453008
H  - y :          -0.4269994638    0.1685658405    0.8581992719
H  - z :          -0.0000206395   -0.0000103299   -0.0000580202
H  - x :          -0.1216282231   -0.2377019240    0.0437553639
H  - y :           0.0210076372   -0.9494719349    0.1518287641
H  - z :          -0.0000493431   -0.0000598421    0.0000152749
 
Thermochemistry at  298.150 K,    1.000 Atm
E(el)         =  -113.869692002676
E(el)         =  -113.869692002676
ZPVE          =     0.020248815109
Enthalpie(0K) =  -113.849443187567
E(tr)         =     0.001416284860
E(rot)        =     0.001416284860
E(vib)        =     0.020330760323
H-E(el)       =     0.024107519949
Enthalpie     =  -113.845584482727
S(el)         =     0.000000000000
S(tr)         =     0.000057577109
S(rot)        =     0.000028276611 (Symmetry number = 1)
S(vib)        =     0.000000332413
G-E(el)       =    -0.001588875825
Free Energy   =  -113.871280878501
 
FREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQFREQF

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Updated At:Feb. 13, 2018, 6:19 p.m.

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