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FORCE
TEST FOR FORCE CALCULATION
ROOTS SHOULD BE WITHIN ONE CM**(-1) OF 1210, 1215, 1490, 2114, 3256, 3302.
H 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0009
C 1.106143 1 0.000000 0 0.000000 0 1 0 0 0.2920
H 1.106078 1 113.047446 1 0.000000 0 2 1 0 -0.0008
O 1.216552 1 123.459523 1 180.002569 1 2 1 3 -0.2903
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
T=3 FORCE NOINTER NOXYZ SYMMETRY
FORCE CALCULATION OF FORMALDEHYDE
HIGHEST FREQUENCY SHOULD BE 3303 CM(-1)
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,
t=1h RESTART FORCE NOINTER NOXYZ SYMMETRY
FORCE CALCULATION OF FORMALDEHYDE
HIGHEST FREQUENCY SHOULD BE 3303 CM(-1)
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,
FORCE ISOTOPE thermo(298,298) rot=5
FORCE CALCULATION ON ETHYL RADICAL (NON-VARIATIONAL)
HIGHEST FREQUENCY SHOULD BE 3450 +/- 1.0 CM(-1)
C 0.000000 0 0.000000 0 0.000000 0 0 0 0
C 1.479146 1 0.000000 0 0.000000 0 1 0 0
H 1.109475 1 111.328433 1 0.000000 0 2 1 0
H 1.109470 1 111.753160 1 120.288410 1 2 1 3
H 1.109843 1 110.103163 1 240.205278 1 2 1 3
H 1.082055 1 121.214083 1 38.110989 1 1 2 3
H 1.081797 1 121.521232 1 217.450268 1 1 2 3
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
T=40 FORCE
FORCE CALCULATION ON ETHYL RADICAL (NON-VARIATIONAL)
HIGHEST FREQUENCY SHOULD BE 3450 +/- 1.0 CM(-1)
C 0.000000 0 0.000000 0 0.000000 0 0 0 0
C 1.479146 1 0.000000 0 0.000000 0 1 0 0
H 1.109475 1 111.328433 1 0.000000 0 2 1 0
H 1.109470 1 111.753160 1 120.288410 1 2 1 3
H 1.109843 1 110.103163 1 240.205278 1 2 1 3
H 1.082055 1 121.214083 1 38.110989 1 1 2 3
H 1.081797 1 121.521232 1 217.450268 1 1 2 3
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
t=1d RESTART FORCE
FORCE CALCULATION ON ETHYL RADICAL (NON-VARIATIONAL)
HIGHEST FREQUENCY SHOULD BE 3450 +/-1.0 CM(-1)
C 0.000000 0 0.000000 0 0.000000 0 0 0 0
C 1.479146 1 0.000000 0 0.000000 0 1 0 0
H 1.109475 1 111.328433 1 0.000000 0 2 1 0
H 1.109470 1 111.753160 1 120.288410 1 2 1 3
H 1.109843 1 110.103163 1 240.205278 1 2 1 3
H 1.082055 1 121.214083 1 38.110989 1 1 2 3
H 1.081797 1 121.521232 1 217.450268 1 1 2 3
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
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