SYMMETRY geo-ok ef
GEOMETRY OPTIMIZATION OF C2H4 USING EIGENVECTOR FOLLOWING
FINAL HEAT OF FORMATION SHOULD BE 15.405 KCAL USING 9 SCF'S
C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0920
C 0.700000 1 0.000000 0 0.000000 0 1 0 0 -0.0930
H 1.100000 1 120.000000 1 0.000000 0 2 1 0 0.0462
H 1.100000 0 120.000000 0 180.000000 0 2 1 3 0.0462
H 1.100000 0 120.000000 0 0.000000 0 1 2 3 0.0461
H 1.100000 0 120.000000 0 180.000000 0 1 2 3 0.0465
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
3, 1, 4,
3, 1, 5,
3, 1, 6,
3, 2, 4,
3, 2, 5,
3, 2, 6,
GEOMETRY OPTIMIZATION OF CH3 USING DFP (NON-VARIATIONALLY OPTIMIZED)
HEAT OF FORMATION SHOULD BE 25.796
C 0.000000 0 0.000000 0 0.000000 0 0 0 0
H 1.000000 1 0.000000 0 0.000000 0 0 0 0
H 1.400000 1 110.000000 1 0.000000 0 1 2 0
H 1.200000 1 120.000000 0 180.000000 0 1 2 3
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
NLLSQ SYMMETRY DUMP=6
GRADIENT MINIMIZATION OF C2H4 USING NLLSQ
FINAL HEAT OF FORMATION SHOULD BE 15.405 KCAL IN 24 SCF'S
C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0920
C 1.300000 1 0.000000 0 0.000000 0 1 0 0 -0.0930
H 1.100000 1 120.000000 1 0.000000 0 2 1 0 0.0462
H 1.100000 0 120.000000 0 180.000000 0 2 1 3 0.0462
H 1.100000 0 120.000000 0 0.000000 0 1 2 3 0.0461
H 1.100000 0 120.000000 0 180.000000 0 1 2 3 0.0465
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
3, 1, 4,
3, 1, 5,
3, 1, 6,
3, 2, 4,
3, 2, 5,
3, 2, 6,
PRECISE SYMMETRY
REACTION PATH, C=O STRETCH
HEAT OF FORMATION SHOULD BE -32.88, -32.87, -32.65, -32.18, -30.56, -28.12
XX 0.000000 0 0.000000 0 0.000000 0 0 0 0
H 1.000000 0 0.000000 0 0.000000 0 1 0 0 -0.0010
C 1.106004 1 180.000000 0 0.000000 0 2 1 0 0.2922
H 1.106004 0 112.940520 1 180.000000 0 3 2 1 -0.0010
O 1.216533 -1 123.529882 1 180.000000 0 3 2 4 -0.2902
XX 0.970000 1 118.281126 1 180.000000 0 3 2 4
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
3, 1, 4,
1.22 1.23 1.24 1.26 1.28
BAR=0.05 SADDLE
SADDLE CALCULATION, CH2O - HCOH
FINAL HEAT OF FORMATION SHOULD BE MORE THAN 75 KCAL/MOL
XX 0.000000 0 0.000000 0 0.000000 0 0 0 0
O 1.008000 1 0.000000 0 0.000000 0 1 0 0 -0.2904
C 1.217034 1 97.664390 1 0.000000 0 2 1 0 0.2921
H 1.105388 1 123.492803 1 0.000000 1 3 2 1 -0.0008
H 1.305403 1 80.509198 1 180.014148 1 3 2 1 -0.0008
XX 0.958000 1 117.593577 1 180.000000 1 3 2 4
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
XX 0.000000 0 0.000000 0 0.000000 0 0 0 0
O 1.008000 1 0.000000 0 0.000000 0 1 0 0 -0.2115
C 1.299808 1 107.868467 1 0.000000 0 2 1 0 0.0071
H 1.109933 1 111.309147 1 0.000000 1 3 2 1 -0.0137
H 1.886033 1 27.738198 1 180.000000 1 3 2 1 0.2181
XX 0.958000 1 117.593577 1 180.000000 1 3 2 4
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
XYZ BAR=0.2 SADDLE
SADDLE CALCULATION, CH2O - HCOH
Heat of formation should be 75.7 Kcal/mol, gradient: < 10.
XX 0.000000 0 0.000000 0 0.000000 0 0 0 0
O 1.008000 1 0.000000 0 0.000000 0 1 0 0 -0.2904
C 1.217034 1 97.664390 1 0.000000 0 2 1 0 0.2921
H 1.105388 1 123.492803 1 0.000000 1 3 2 1 -0.0008
H 1.305403 1 100.509198 1 180.014148 1 3 2 1 -0.0008
XX 0.958000 1 117.593577 1 180.000000 1 3 2 4
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
XX 0.000000 0 0.000000 0 0.000000 0 0 0 0
O 1.008000 1 0.000000 0 0.000000 0 1 0 0 -0.2115
C 1.299808 1 107.868467 1 0.000000 0 2 1 0 0.0071
H 1.109933 1 111.309147 1 0.000000 1 3 2 1 -0.0137
H 1.886033 1 27.738198 1 180.000000 1 3 2 1 0.2181
XX 0.938000 1 116.447661 1 180.000000 1 3 2 4
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
PRECISE SYMMETRY POINT=6 STEP=0.01
REACTION PATH, C=O STRETCH
HEAT OF FORMATION SHOULD BE -32.83, -32.87, -32.65, -32.18, -31.48, -30.56
XX 0.000000 0 0.000000 0 0.000000 0 0 0 0
H 1.000000 0 0.000000 0 0.000000 0 1 0 0 -0.0010
C 1.106004 1 180.000000 0 0.000000 0 2 1 0 0.2922
H 1.106004 0 112.940520 1 180.000000 0 3 2 1 -0.0010
O 1.21 -1 123.529882 1 180.000000 0 3 2 4 -0.2902
XX 0.970000 1 118.281126 1 180.000000 0 3 2 4
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
3, 1, 4,
SYMMETRY STEP1=0.02 STEP2=1.0 POINT1=10 POINT2=11
REACTION PATH, C=O STRETCH
O
C 1.2 1
H 0.9 -1 117 -1
H 0.9 0 130 0 180 0 2 1 3
3 1 4
3 2 4
T=0.7 SYMMETRY
GEOMETRY OPTIMIZATION OF C2H4 USING DFP
C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0920
C 1.300000 1 0.000000 0 0.000000 0 1 0 0 -0.0930
H 1.100000 1 120.000000 1 0.000000 0 2 1 0 0.0462
H 1.100000 0 120.000000 0 180.000000 0 2 1 3 0.0462
H 1.100000 0 120.000000 0 0.000000 0 1 2 3 0.0461
H 1.100000 0 120.000000 0 180.000000 0 1 2 3 0.0465
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
3, 1, 4,
3, 1, 5,
3, 1, 6,
3, 2, 4,
3, 2, 5,
3, 2, 6,
t=1h RESTART SYMMETRY
GEOMETRY OPTIMIZATION OF C2H4 USING DFP
FINAL HEAT OF FORMATION SHOULD BE 15.405 KCAL IN 8 SCF'S
C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0920
C 1.300000 1 0.000000 0 0.000000 0 1 0 0 -0.0930
H 1.100000 1 120.000000 1 0.000000 0 2 1 0 0.0462
H 1.100000 0 120.000000 0 180.000000 0 2 1 3 0.0462
H 1.100000 0 120.000000 0 0.000000 0 1 2 3 0.0461
H 1.100000 0 120.000000 0 180.000000 0 1 2 3 0.0465
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
3, 1, 4,
3, 1, 5,
3, 1, 6,
3, 2, 4,
3, 2, 5,
3, 2, 6,
T=3 NLLSQ SYMMETRY
GRADIENT MINIMIZATION OF C2H4 USING NLLSQ
C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0920
C 1.300000 1 0.000000 0 0.000000 0 1 0 0 -0.0930
H 1.100000 1 120.000000 1 0.000000 0 2 1 0 0.0462
H 1.100000 0 120.000000 0 180.000000 0 2 1 3 0.0462
H 1.100000 0 120.000000 0 0.000000 0 1 2 3 0.0461
H 1.100000 0 120.000000 0 180.000000 0 1 2 3 0.0465
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
3, 1, 4,
3, 1, 5,
3, 1, 6,
3, 2, 4,
3, 2, 5,
3, 2, 6,
t=1d RESTART NLLSQ SYMMETRY
GRADIENT MINIMIZATION OF C2H4 USING NLLSQ
FINAL HEAT OF FORMATION SHOULD BE 15.405 KCAL
C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0920
C 1.300000 1 0.000000 0 0.000000 0 1 0 0 -0.0930
H 1.100000 1 120.000000 1 0.000000 0 2 1 0 0.0462
H 1.100000 0 120.000000 0 180.000000 0 2 1 3 0.0462
H 1.100000 0 120.000000 0 0.000000 0 1 2 3 0.0461
H 1.100000 0 120.000000 0 180.000000 0 1 2 3 0.0465
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
3, 1, 4,
3, 1, 5,
3, 1, 6,
3, 2, 4,
3, 2, 5,
3, 2, 6,
T=1.5 SIGMA SYMMETRY
GRADIENT MINIMIZATION OF C2H4 USING SIGMA, DONE WITH RESTARTS
(SHOULD TAKE ABOUT 12 SCF CALCULATIONS)
C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0920
C 1.300000 1 0.000000 0 0.000000 0 1 0 0 -0.0930
H 1.100000 1 120.000000 1 0.000000 0 2 1 0 0.0462
H 1.100000 0 120.000000 0 180.000000 0 2 1 3 0.0462
H 1.100000 0 120.000000 0 0.000000 0 1 2 3 0.0461
H 1.100000 0 120.000000 0 180.000000 0 1 2 3 0.0465
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
3, 1, 4,
3, 1, 5,
3, 1, 6,
3, 2, 4,
3, 2, 5,
3, 2, 6,
RESTART SIGMA SYMMETRY t=60m
GRADIENT MINIMIZATION OF C2H4 USING SIGMA, DONE WITH RESTARTS
FINAL HEAT OF FORMATION SHOULD BE 15.405 KCAL 13 SCF CALC'NS
C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0920
C 1.300000 1 0.000000 0 0.000000 0 1 0 0 -0.0930
H 1.100000 1 120.000000 1 0.000000 0 2 1 0 0.0462
H 1.100000 0 120.000000 0 180.000000 0 2 1 3 0.0462
H 1.100000 0 120.000000 0 0.000000 0 1 2 3 0.0461
H 1.100000 0 120.000000 0 180.000000 0 1 2 3 0.0465
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
3, 1, 4,
3, 1, 5,
3, 1, 6,
3, 2, 4,
3, 2, 5,
3, 2, 6,
IRC=1 DRC=3.0 T=30 KINETIC=10
DRC/IRC STARTING FROM INITIAL GEOMETRY
C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0902
H 1.078283 1 0.000000 0 0.000000 0 1 0 0 0.0302
H 1.078224 1 120.066593 1 0.000000 0 1 2 0 0.0301
H 1.078207 1 120.000000 0 180.000000 0 1 2 3 0.0300
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
RESTART DRC=3 T=10
DRC/IRC STARTING FROM INITIAL GEOMETRY
C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0902
H 1.078283 1 0.000000 0 0.000000 0 1 0 0 0.0302
H 1.078224 1 120.066593 1 0.000000 0 1 2 0 0.0301
H 1.078207 1 120.000000 0 180.000000 0 1 2 3 0.0300
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
