In GRRM17 program, you can perform a geometry optimization (Opt) calculation by specifying the job type "MIN".
An input file for formaldehyde is:
# MIN/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 -0.469874685286
TRUST RADII 0.100000000000
STEP RADII 0.099999995786
Maximum Force 0.161996999793 0.000060000000
RMS Force 0.105355486497 0.000040000000
Maximum Displacement 0.062733332102 0.000300000000
RMS Displacement 0.024937724496 0.000200000000
NORMAL MODE EIGENVALUE : N_MODE = 6
0.112128152 0.148500706 0.163927233 0.552670438 0.960569250
1.149334007
# ITR. 1
C -0.016479780153 0.000011502594 -0.558016135180
O -0.003051182070 -0.000000092897 0.718489226657
H 0.302298623029 0.923813352738 -0.964711501391
H 0.302299607874 -0.923977488146 -0.964441368142
Item Value Threshold
ENERGY -114.004796659276
Spin(**2) 0.000000000000
LAMDA -0.055295426470
TRUST RADII 0.299999987359
STEP RADII 0.299999895796
Maximum Force 0.142948454244 0.000060000000
RMS Force 0.080392239536 0.000040000000
Maximum Displacement 0.178708331501 0.000300000000
RMS Displacement 0.071468310769 0.000200000000
NORMAL MODE EIGENVALUE : N_MODE = 6
0.119443587 0.152767987 0.164588068 0.549426101 1.052915758
1.150154940
︙
# ITR. 6
C 0.150405589487 -0.000040314513 -0.465472500561
O -0.069793373869 0.000073930297 0.772913555489
H 0.252217041524 0.934005189892 -1.038148268692
H 0.252238011539 -0.934191531387 -1.037972564295
Item Value Threshold
ENERGY -114.028691241253
Spin(**2) 0.000000000000
LAMDA 0.000000091778
TRUST RADII 0.010000000000
STEP RADII 0.000037812061
Maximum Force 0.000053926345 0.000060000000
RMS Force 0.000023050664 0.000040000000
Maximum Displacement 0.000018139980 0.000333788614
RMS Displacement 0.000009692509 0.000222525743
NORMAL MODE EIGENVALUE : N_MODE = 6
0.143441036 0.149458429 0.185366995 0.391423870 1.115482473
1.289382104
=========================================================================
Optimized structure, SYMMETRY = C2v
C 0.150405589487 -0.000040314513 -0.465472500561
O -0.069793373869 0.000073930297 0.772913555489
H 0.252217041524 0.934005189892 -1.038148268692
H 0.252238011539 -0.934191531387 -1.037972564295
ENERGY = -114.028691241253
Spin(**2) = 0.000000000000
GRADIENT VECTOR
-0.000006213546
0.000000099500
0.000023457676
0.000003416357
0.000000022424
-0.000015583456
0.000001389206
-0.000002744885
-0.000003883892
0.000001407983
0.000002622961
-0.000003990329
Stationary point was found
OPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTO