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