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